1-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]thian-4-amine

C17H32N2OS — CID 56828601

IUPAC1-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]thian-4-amine
SMILESO=S1CCC(NCC2(N3CCCCC3)CCCCC2)CC1
InChIInChI=1S/C17H32N2OS/c20-21-13-7-16(8-14-21)18-15-17(9-3-1-4-10-17)19-11-5-2-6-12-19/h16,18H,1-15H2
InChIKeyWWZSLTMUPBMHNQ-UHFFFAOYSA-N
MW312.52 g/mol
LogP2.68
Rot. Bonds4

About 1-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]thian-4-amine

1-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]thian-4-amine (PubChem CID 56828601) has the molecular formula C17H32N2OS and a molecular weight of 312.52 g/mol. Its IUPAC name is 1-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]thian-4-amine.

Molecular Properties

Compound Name1-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]thian-4-amine
PubChem CID56828601
Molecular FormulaC17H32N2OS
Molecular Weight312.52 g/mol
Exact Mass312.22
IUPAC Name1-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]thian-4-amine
SMILESO=S1CCC(NCC2(N3CCCCC3)CCCCC2)CC1
InChIInChI=1S/C17H32N2OS/c20-21-13-7-16(8-14-21)18-15-17(9-3-1-4-10-17)19-11-5-2-6-12-19/h16,18H,1-15H2
InChIKeyWWZSLTMUPBMHNQ-UHFFFAOYSA-N
XLogP2.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.52
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]thian-4-amine?
The IUPAC name of 1-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]thian-4-amine (CID 56828601) is 1-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]thian-4-amine.
What is the SMILES notation for 1-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]thian-4-amine?
The canonical SMILES for 1-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]thian-4-amine is O=S1CCC(NCC2(N3CCCCC3)CCCCC2)CC1.
What is the InChIKey of 1-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]thian-4-amine?
The InChIKey is WWZSLTMUPBMHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2OS/c20-21-13-7-16(8-14-21)18-15-17(9-3-1-4-10-17)19-11-5-2-6-12-19/h16,18H,1-15H2.
What are the key properties of 1-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]thian-4-amine?
1-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]thian-4-amine has a molecular weight of 312.52 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]thian-4-amine is sourced from PubChem (CID 56828601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).