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Chemical ID: 6004651

CCCCNC(=O)NC(C(C)C)C(=O)Nc1nnc(s1)c2ccc(cc2)OC

Chemical ID:

6004651

Name [?]:

2-(butylcarbamoylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-butanamide

SMILES [?]:

CCCCNC(=O)NC(C(C)C)C(=O)Nc1nnc(s1)c2ccc(cc2)OC

InChi [?]:

InChI=1/C19H27N5O3S/c1-5-6-11-20-18(26)21-15(12(2)3)16(25)22-19-24-23-17(28-19)13-7-9-14(27-4)10-8-13/h7-10,12,15H,5-6,11H2,1-4H3,(H2,20,21,26)(H,22,24,25)

InChi Info:

AuxInfo=1/1/N:1,11,12,28,2,3,22,26,23,25,4,10,21,24,9,13,19,6,16,5,8,15,18,17,14,7,27,20/E:(2,3)(7,8)(9,10)/rA:28cCCCCNCONCCCCCONCNNCSCCCCCCOC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s10;s9;d13;s13;s15;d16;s17;d18;s16s19;s19;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₇N₅O₃S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	12.0203
Area:	664.647
Solvation:	-4.59592
Coulombic:	-68.7182

Bond Count [?]

All:	29
Single:	22
Double:	7
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	405.516
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	3.72
LogP (Chemaxon):	2.85

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value