2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-propan-2-ylacetamide

C18H27ClN2OS — CID 11508671

IUPAC2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSC[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H27ClN2OS/c1-13(2)20-18(22)12-23-11-15-10-21(3)9-8-17(15)14-4-6-16(19)7-5-14/h4-7,13,15,17H,8-12H2,1-3H3,(H,20,22)/t15-,17+/m0/s1
InChIKeyGPNABXAHBDYHFE-DOTOQJQBSA-N
MW354.95 g/mol
LogP3.63
Rot. Bonds6

About 2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-propan-2-ylacetamide

2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-propan-2-ylacetamide (PubChem CID 11508671) has the molecular formula C18H27ClN2OS and a molecular weight of 354.95 g/mol. Its IUPAC name is 2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-propan-2-ylacetamide
PubChem CID11508671
Molecular FormulaC18H27ClN2OS
Molecular Weight354.95 g/mol
Exact Mass354.15
IUPAC Name2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSC[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H27ClN2OS/c1-13(2)20-18(22)12-23-11-15-10-21(3)9-8-17(15)14-4-6-16(19)7-5-14/h4-7,13,15,17H,8-12H2,1-3H3,(H,20,22)/t15-,17+/m0/s1
InChIKeyGPNABXAHBDYHFE-DOTOQJQBSA-N
XLogP3.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.95
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-propan-2-ylacetamide (CID 11508671) is 2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-propan-2-ylacetamide is CC(C)NC(=O)CSC[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-propan-2-ylacetamide?
The InChIKey is GPNABXAHBDYHFE-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H27ClN2OS/c1-13(2)20-18(22)12-23-11-15-10-21(3)9-8-17(15)14-4-6-16(19)7-5-14/h4-7,13,15,17H,8-12H2,1-3H3,(H,20,22)/t15-,17+/m0/s1.
What are the key properties of 2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-propan-2-ylacetamide?
2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-propan-2-ylacetamide has a molecular weight of 354.95 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 11508671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).