[4-[1-(disulfanyl)ethyl]piperidin-1-yl]-(1-methylcycloheptyl)methanone

C16H29NOS2 — CID 155470161

IUPAC[4-[1-(disulfanyl)ethyl]piperidin-1-yl]-(1-methylcycloheptyl)methanone
SMILESCC(SS)C1CCN(C(=O)C2(C)CCCCCC2)CC1
InChIInChI=1S/C16H29NOS2/c1-13(20-19)14-7-11-17(12-8-14)15(18)16(2)9-5-3-4-6-10-16/h13-14,19H,3-12H2,1-2H3
InChIKeyZYSSPVSSQPQDPG-UHFFFAOYSA-N
MW315.55 g/mol
LogP4.55
Rot. Bonds3

About [4-[1-(disulfanyl)ethyl]piperidin-1-yl]-(1-methylcycloheptyl)methanone

[4-[1-(disulfanyl)ethyl]piperidin-1-yl]-(1-methylcycloheptyl)methanone (PubChem CID 155470161) has the molecular formula C16H29NOS2 and a molecular weight of 315.55 g/mol. Its IUPAC name is [4-[1-(disulfanyl)ethyl]piperidin-1-yl]-(1-methylcycloheptyl)methanone.

Molecular Properties

Compound Name[4-[1-(disulfanyl)ethyl]piperidin-1-yl]-(1-methylcycloheptyl)methanone
PubChem CID155470161
Molecular FormulaC16H29NOS2
Molecular Weight315.55 g/mol
Exact Mass315.17
IUPAC Name[4-[1-(disulfanyl)ethyl]piperidin-1-yl]-(1-methylcycloheptyl)methanone
SMILESCC(SS)C1CCN(C(=O)C2(C)CCCCCC2)CC1
InChIInChI=1S/C16H29NOS2/c1-13(20-19)14-7-11-17(12-8-14)15(18)16(2)9-5-3-4-6-10-16/h13-14,19H,3-12H2,1-2H3
InChIKeyZYSSPVSSQPQDPG-UHFFFAOYSA-N
XLogP4.55
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [4-[1-(disulfanyl)ethyl]piperidin-1-yl]-(1-methylcycloheptyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-(1-methylcyclopentyl)methanone;hydrochloride
CID 119520786
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone
CID 105081761
(4-methylpiperidin-4-yl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103840374
[(3R)-3-hydroxypyrrolidin-1-yl]-(1-methylcycloheptyl)methanone
CID 110027381
[4-(methylamino)piperidin-1-yl]-(1-methylcyclobutyl)methanone
CID 119561901
(3,3-difluoro-1-methylcyclobutyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 155470006
(3-chloro-4-methylpiperidin-1-yl)-(1-methylcyclohexyl)methanone
CID 106829116
(1-hydroxycyclobutyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 127916022
[4-(2-chloroethoxy)piperidin-1-yl]-(1-methylcyclopentyl)methanone
CID 82701546
[4-(2-aminoethoxy)piperidin-1-yl]-(1-methylcyclopentyl)methanone
CID 82701030
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-methylcyclopentyl)methanone
CID 120817727
(3-aminopiperidin-1-yl)-(1-methylcyclohexyl)methanone
CID 103840779

Frequently Asked Questions

What is the IUPAC name of [4-[1-(disulfanyl)ethyl]piperidin-1-yl]-(1-methylcycloheptyl)methanone?
The IUPAC name of [4-[1-(disulfanyl)ethyl]piperidin-1-yl]-(1-methylcycloheptyl)methanone (CID 155470161) is [4-[1-(disulfanyl)ethyl]piperidin-1-yl]-(1-methylcycloheptyl)methanone.
What is the SMILES notation for [4-[1-(disulfanyl)ethyl]piperidin-1-yl]-(1-methylcycloheptyl)methanone?
The canonical SMILES for [4-[1-(disulfanyl)ethyl]piperidin-1-yl]-(1-methylcycloheptyl)methanone is CC(SS)C1CCN(C(=O)C2(C)CCCCCC2)CC1.
What is the InChIKey of [4-[1-(disulfanyl)ethyl]piperidin-1-yl]-(1-methylcycloheptyl)methanone?
The InChIKey is ZYSSPVSSQPQDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NOS2/c1-13(20-19)14-7-11-17(12-8-14)15(18)16(2)9-5-3-4-6-10-16/h13-14,19H,3-12H2,1-2H3.
What are the key properties of [4-[1-(disulfanyl)ethyl]piperidin-1-yl]-(1-methylcycloheptyl)methanone?
[4-[1-(disulfanyl)ethyl]piperidin-1-yl]-(1-methylcycloheptyl)methanone has a molecular weight of 315.55 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(disulfanyl)ethyl]piperidin-1-yl]-(1-methylcycloheptyl)methanone is sourced from PubChem (CID 155470161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).