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Chemical ID: 6010445

CC(C)C(C(=O)Nc1nnc(s1)c2cccc(c2)OC)NC(=O)C34CC5CC(C3)CC(C5)C4

Chemical ID:

6010445

Name [?]:

N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methyl-propyl]adamantane-1-carboxamide

SMILES [?]:

CC(C)C(C(=O)Nc1nnc(s1)c2cccc(c2)OC)NC(=O)C34CC5CC(C3)CC(C5)C4

InChi [?]:

InChI=1/C25H32N4O3S/c1-14(2)20(26-23(31)25-11-15-7-16(12-25)9-17(8-15)13-25)21(30)27-24-29-28-22(33-24)18-5-4-6-19(10-18)32-3/h4-6,10,14-17,20H,7-9,11-13H2,1-3H3,(H,26,31)(H,27,29,30)

InChi Info:

AuxInfo=1/1/N:1,3,20,15,14,16,27,30,32,18,29,25,33,2,28,26,31,13,17,4,5,11,22,8,24,21,7,10,9,6,23,19,12/E:(1,2)(7,8,9)(11,12,13)(15,16,17)/rA:33cCCCCCONCNNCSCCCCCCOCNCOCCCCCCCCCC/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d10;s8s11;s11;s13;d14;s15;d16;d13s17;s17;s19;s4;s21;d22;s22;s24;s25;s26;s27;s24s28;s28;s30;s26s31;s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₂N₄O₃S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	12.4252
Area:	681.773
Solvation:	-4.6191
Coulombic:	-55.3739

Bond Count [?]

All:	37
Single:	30
Double:	7
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	468.613
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.69
LogP (Chemaxon):	4.19

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value