N-[(1-phenylcyclopentyl)methyl]-1,4-thiazepane-4-carboxamide

C18H26N2OS — CID 78886565

IUPACN-[(1-phenylcyclopentyl)methyl]-1,4-thiazepane-4-carboxamide
SMILESO=C(NCC1(c2ccccc2)CCCC1)N1CCCSCC1
InChIInChI=1S/C18H26N2OS/c21-17(20-11-6-13-22-14-12-20)19-15-18(9-4-5-10-18)16-7-2-1-3-8-16/h1-3,7-8H,4-6,9-15H2,(H,19,21)
InChIKeyXYGJWUUCWLNPQV-UHFFFAOYSA-N
MW318.49 g/mol
LogP3.65
Rot. Bonds3

About N-[(1-phenylcyclopentyl)methyl]-1,4-thiazepane-4-carboxamide

N-[(1-phenylcyclopentyl)methyl]-1,4-thiazepane-4-carboxamide (PubChem CID 78886565) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is N-[(1-phenylcyclopentyl)methyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-[(1-phenylcyclopentyl)methyl]-1,4-thiazepane-4-carboxamide
PubChem CID78886565
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC NameN-[(1-phenylcyclopentyl)methyl]-1,4-thiazepane-4-carboxamide
SMILESO=C(NCC1(c2ccccc2)CCCC1)N1CCCSCC1
InChIInChI=1S/C18H26N2OS/c21-17(20-11-6-13-22-14-12-20)19-15-18(9-4-5-10-18)16-7-2-1-3-8-16/h1-3,7-8H,4-6,9-15H2,(H,19,21)
InChIKeyXYGJWUUCWLNPQV-UHFFFAOYSA-N
XLogP3.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-hydroxy-4-(hydroxymethyl)-N-[(1-phenylcyclohexyl)methyl]azepane-1-carboxamide
CID 126446437
3-(hydroxymethyl)-N-[(1-phenylcyclobutyl)methyl]piperidine-1-carboxamide
CID 110895517
N-[(1-phenylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 87003007
2-[2-[(1,4-thiazepane-4-carbonylamino)methyl]phenyl]acetic acid
CID 81313280
N-[(1-phenylcyclohexyl)methyl]-1-pyrrolidin-1-ylethenamine
CID 142271265
ethyl N-[1-[(1-phenylcyclopentyl)methylcarbamoyl]piperidin-3-yl]carbamate
CID 78886586
N-[[1-(4-methylphenyl)cyclopropyl]methyl]piperidine-1-carboxamide
CID 113213961
N-[(1-phenylcyclopropyl)methyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 30303440
4-(1-hydroxyethyl)-N-[(1-phenylcyclopropyl)methyl]piperidine-1-carboxamide
CID 111438064
N-[(1-phenylcyclopentyl)methyl]-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 44667750
(4aS,7aR)-6,6-dioxo-N-[(1-phenylcyclopentyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide
CID 119072208
N-[(1-phenylcyclopropyl)methyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 113213858

Frequently Asked Questions

What is the IUPAC name of N-[(1-phenylcyclopentyl)methyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-[(1-phenylcyclopentyl)methyl]-1,4-thiazepane-4-carboxamide (CID 78886565) is N-[(1-phenylcyclopentyl)methyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-[(1-phenylcyclopentyl)methyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-[(1-phenylcyclopentyl)methyl]-1,4-thiazepane-4-carboxamide is O=C(NCC1(c2ccccc2)CCCC1)N1CCCSCC1.
What is the InChIKey of N-[(1-phenylcyclopentyl)methyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is XYGJWUUCWLNPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS/c21-17(20-11-6-13-22-14-12-20)19-15-18(9-4-5-10-18)16-7-2-1-3-8-16/h1-3,7-8H,4-6,9-15H2,(H,19,21).
What are the key properties of N-[(1-phenylcyclopentyl)methyl]-1,4-thiazepane-4-carboxamide?
N-[(1-phenylcyclopentyl)methyl]-1,4-thiazepane-4-carboxamide has a molecular weight of 318.49 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-phenylcyclopentyl)methyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 78886565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).