3-amino-1-[4-[1-[(methylsulfanylamino)methyl]cyclopentyl]phenyl]piperidin-2-one

C18H27N3OS — CID 142493578

IUPAC3-amino-1-[4-[1-[(methylsulfanylamino)methyl]cyclopentyl]phenyl]piperidin-2-one
SMILESCSNCC1(c2ccc(N3CCCC(N)C3=O)cc2)CCCC1
InChIInChI=1S/C18H27N3OS/c1-23-20-13-18(10-2-3-11-18)14-6-8-15(9-7-14)21-12-4-5-16(19)17(21)22/h6-9,16,20H,2-5,10-13,19H2,1H3
InChIKeyIGOSFCIXPQPKLV-UHFFFAOYSA-N
MW333.50 g/mol
LogP2.82
Rot. Bonds5

About 3-amino-1-[4-[1-[(methylsulfanylamino)methyl]cyclopentyl]phenyl]piperidin-2-one

3-amino-1-[4-[1-[(methylsulfanylamino)methyl]cyclopentyl]phenyl]piperidin-2-one (PubChem CID 142493578) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 3-amino-1-[4-[1-[(methylsulfanylamino)methyl]cyclopentyl]phenyl]piperidin-2-one.

Molecular Properties

Compound Name3-amino-1-[4-[1-[(methylsulfanylamino)methyl]cyclopentyl]phenyl]piperidin-2-one
PubChem CID142493578
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name3-amino-1-[4-[1-[(methylsulfanylamino)methyl]cyclopentyl]phenyl]piperidin-2-one
SMILESCSNCC1(c2ccc(N3CCCC(N)C3=O)cc2)CCCC1
InChIInChI=1S/C18H27N3OS/c1-23-20-13-18(10-2-3-11-18)14-6-8-15(9-7-14)21-12-4-5-16(19)17(21)22/h6-9,16,20H,2-5,10-13,19H2,1H3
InChIKeyIGOSFCIXPQPKLV-UHFFFAOYSA-N
XLogP2.82
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]piperidin-2-one
CID 154971451
1-(3,5-dichloro-2-pyridinyl)-3-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea
CID 142493572
1-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
CID 142493575
3-amino-1-(4-bromophenyl)piperidin-2-one
CID 22313458
3-amino-1-phenylazepan-2-one
CID 59657864
3-amino-1-thiophen-3-ylpiperidin-2-one
CID 66355839
3-amino-1-(4-bromo-3-methoxyphenyl)piperidin-2-one
CID 82861131
(3R)-3-amino-1-(4-chlorophenyl)pyrrolidin-2-one
CID 58714338
tert-butyl N-[1-[4-[1-(morpholin-4-ylmethyl)cyclobutyl]phenyl]-2-oxopiperidin-3-yl]carbamate
CID 150972693
(3S)-3-amino-1-(4-fluoro-2-methylphenyl)piperidin-2-one
CID 95240490
3-(aminomethyl)-1-(4-fluorophenyl)piperidin-2-one
CID 83642502
3-amino-1-(3,5-dichloro-4-fluorophenyl)piperidin-2-one
CID 107579725

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[1-[(methylsulfanylamino)methyl]cyclopentyl]phenyl]piperidin-2-one?
The IUPAC name of 3-amino-1-[4-[1-[(methylsulfanylamino)methyl]cyclopentyl]phenyl]piperidin-2-one (CID 142493578) is 3-amino-1-[4-[1-[(methylsulfanylamino)methyl]cyclopentyl]phenyl]piperidin-2-one.
What is the SMILES notation for 3-amino-1-[4-[1-[(methylsulfanylamino)methyl]cyclopentyl]phenyl]piperidin-2-one?
The canonical SMILES for 3-amino-1-[4-[1-[(methylsulfanylamino)methyl]cyclopentyl]phenyl]piperidin-2-one is CSNCC1(c2ccc(N3CCCC(N)C3=O)cc2)CCCC1.
What is the InChIKey of 3-amino-1-[4-[1-[(methylsulfanylamino)methyl]cyclopentyl]phenyl]piperidin-2-one?
The InChIKey is IGOSFCIXPQPKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-23-20-13-18(10-2-3-11-18)14-6-8-15(9-7-14)21-12-4-5-16(19)17(21)22/h6-9,16,20H,2-5,10-13,19H2,1H3.
What are the key properties of 3-amino-1-[4-[1-[(methylsulfanylamino)methyl]cyclopentyl]phenyl]piperidin-2-one?
3-amino-1-[4-[1-[(methylsulfanylamino)methyl]cyclopentyl]phenyl]piperidin-2-one has a molecular weight of 333.50 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[1-[(methylsulfanylamino)methyl]cyclopentyl]phenyl]piperidin-2-one is sourced from PubChem (CID 142493578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).