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Chemical ID: 6319335

CC1CCCN(C1)C(=O)c2c3c(sc2NC(=O)c4ccc(cc4)Br)CC(CC3)C(C)(C)C

Chemical ID:

6319335

Name [?]:

4-bromo-N-[3-[(3-methyl-1-piperidyl)carbonyl]-6-tert-butyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-benzamide

SMILES [?]:

CC1CCCN(C1)C(=O)c2c3c(sc2NC(=O)c4ccc(cc4)Br)CC(CC3)C(C)(C)C

InChi [?]:

InChI=1/C26H33BrN2O2S/c1-16-6-5-13-29(15-16)25(31)22-20-12-9-18(26(2,3)4)14-21(20)32-24(22)28-23(30)17-7-10-19(27)11-8-17/h7-8,10-11,16,18H,5-6,9,12-15H2,1-4H3,(H,28,30)

InChi Info:

AuxInfo=1/1/N:1,30,31,32,4,3,19,23,27,20,22,28,5,25,7,2,18,26,21,11,12,10,16,14,8,29,24,15,6,17,9,13/E:(2,3,4)(7,8)(10,11)/rA:32cCCCCCNCCOCCCSCNCOCCCCCCBrCCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;s8;s10;d11;s12;d10s13;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;s12;s25;s26;s11s27;s26;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₃BrN₂O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	14.7168
Area:	692.228
Solvation:	-2.58887
Coulombic:	-41.371

Bond Count [?]

All:	35
Single:	28
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	517.523
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.84
LogP (Chemaxon):	6.72

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