4-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide

C20H27ClN2O2S — CID 11058347

IUPAC4-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCC1(C(=O)NC2CCCCC2)CSCCC(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN2O2S/c1-20(19(25)22-17-5-3-2-4-6-17)14-26-12-11-18(24)23(20)13-15-7-9-16(21)10-8-15/h7-10,17H,2-6,11-14H2,1H3,(H,22,25)
InChIKeyWMGLRPIGWMWHAB-UHFFFAOYSA-N
MW394.97 g/mol
LogP4.01
Rot. Bonds4

About 4-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide

4-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 11058347) has the molecular formula C20H27ClN2O2S and a molecular weight of 394.97 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID11058347
Molecular FormulaC20H27ClN2O2S
Molecular Weight394.97 g/mol
Exact Mass394.15
IUPAC Name4-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCC1(C(=O)NC2CCCCC2)CSCCC(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN2O2S/c1-20(19(25)22-17-5-3-2-4-6-17)14-26-12-11-18(24)23(20)13-15-7-9-16(21)10-8-15/h7-10,17H,2-6,11-14H2,1H3,(H,22,25)
InChIKeyWMGLRPIGWMWHAB-UHFFFAOYSA-N
XLogP4.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.97
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide
CID 11111185
4-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-5-oxothiomorpholine-3-carboxamide
CID 12013366
N-cycloheptyl-1-[(4-fluorophenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 4108715
N-cyclooctyl-1-[(4-ethoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 20968052
5-[(4-chlorophenyl)methyl]-N-cyclooctyl-2-cyclopropyl-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 22522348
10-[(4-chlorophenyl)methyl]-N-cyclohexyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 50756134
(2S)-N-cyclopentyl-1-[(3-fluorophenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 92719907
(3R)-2-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739445
(6R)-5-[(4-chlorophenyl)methyl]-N-cyclohexyl-6-methyl-4-oxo-2-propan-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92738785
(11R)-10-[(4-chlorophenyl)methyl]-N-cyclopentyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92903378
1-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 4099290
(3R)-2-[(4-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704200

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide (CID 11058347) is 4-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide is CC1(C(=O)NC2CCCCC2)CSCCC(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is WMGLRPIGWMWHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2S/c1-20(19(25)22-17-5-3-2-4-6-17)14-26-12-11-18(24)23(20)13-15-7-9-16(21)10-8-15/h7-10,17H,2-6,11-14H2,1H3,(H,22,25).
What are the key properties of 4-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide?
4-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 394.97 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 11058347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).