N-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide

C17H24ClN3OS — CID 90568584

IUPACN-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C17H24ClN3OS/c18-14-5-3-6-15(11-14)19-17(22)21-9-4-10-23-13-16(21)12-20-7-1-2-8-20/h3,5-6,11,16H,1-2,4,7-10,12-13H2,(H,19,22)
InChIKeyXCJCFKHOZOJQGT-UHFFFAOYSA-N
MW353.92 g/mol
LogP3.78
Rot. Bonds3

About N-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide

N-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide (PubChem CID 90568584) has the molecular formula C17H24ClN3OS and a molecular weight of 353.92 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
PubChem CID90568584
Molecular FormulaC17H24ClN3OS
Molecular Weight353.92 g/mol
Exact Mass353.13
IUPAC NameN-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C17H24ClN3OS/c18-14-5-3-6-15(11-14)19-17(22)21-9-4-10-23-13-16(21)12-20-7-1-2-8-20/h3,5-6,11,16H,1-2,4,7-10,12-13H2,(H,19,22)
InChIKeyXCJCFKHOZOJQGT-UHFFFAOYSA-N
XLogP3.78
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.92
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568969
N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90569312
(3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide
CID 97105372
N-(4-tert-butylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568985
2-[1-[(3-chlorophenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61010111
(2S)-N-(3-acetamidophenyl)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 125155789
N-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568974
3-[1-[(3-chlorophenyl)carbamoyl]piperidin-2-yl]propanoic acid
CID 62216964
(2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568447
2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 97038535
(3R)-3-[(dimethylamino)methyl]-N-[3-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide
CID 97105237
naphthalen-1-yl-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568465

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide (CID 90568584) is N-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide is O=C(Nc1cccc(Cl)c1)N1CCCSCC1CN1CCCC1.
What is the InChIKey of N-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is XCJCFKHOZOJQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3OS/c18-14-5-3-6-15(11-14)19-17(22)21-9-4-10-23-13-16(21)12-20-7-1-2-8-20/h3,5-6,11,16H,1-2,4,7-10,12-13H2,(H,19,22).
What are the key properties of N-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
N-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 353.92 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90568584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).