2-[(2-methylphenyl)methylsulfanyl]-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetamide

C20H29N3O2S — CID 118782853

IUPAC2-[(2-methylphenyl)methylsulfanyl]-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetamide
SMILESCc1ccccc1CSCC(=O)NC1CCN(C(=O)N2CCCC2)CC1
InChIInChI=1S/C20H29N3O2S/c1-16-6-2-3-7-17(16)14-26-15-19(24)21-18-8-12-23(13-9-18)20(25)22-10-4-5-11-22/h2-3,6-7,18H,4-5,8-15H2,1H3,(H,21,24)
InChIKeyJZWHLTYEQSEVLF-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.02
Rot. Bonds5

About 2-[(2-methylphenyl)methylsulfanyl]-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetamide

2-[(2-methylphenyl)methylsulfanyl]-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetamide (PubChem CID 118782853) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylsulfanyl]-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylsulfanyl]-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetamide
PubChem CID118782853
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name2-[(2-methylphenyl)methylsulfanyl]-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetamide
SMILESCc1ccccc1CSCC(=O)NC1CCN(C(=O)N2CCCC2)CC1
InChIInChI=1S/C20H29N3O2S/c1-16-6-2-3-7-17(16)14-26-15-19(24)21-18-8-12-23(13-9-18)20(25)22-10-4-5-11-22/h2-3,6-7,18H,4-5,8-15H2,1H3,(H,21,24)
InChIKeyJZWHLTYEQSEVLF-UHFFFAOYSA-N
XLogP3.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(cyclobutanecarbonyl)piperidin-4-yl]-2-(2-methylphenyl)acetamide
CID 110822175
N-cycloheptyl-3-[(2-methylphenyl)methylsulfanyl]propanamide
CID 4193377
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 55754018
2-[(3-chlorophenyl)methylsulfanyl]-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]acetamide
CID 55753990
2-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 134017008
2-[(2-methylphenyl)methylsulfanyl]-N-prop-2-ynylacetamide
CID 78815263
[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]urea
CID 71985156
N-[1-(2-methylbenzoyl)piperidin-4-yl]cyclobutanecarboxamide
CID 110820253
2-chloro-N-[1-(2-methylbenzoyl)piperidin-4-yl]acetamide
CID 108566977
(3R)-1-acetyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 97195010
N-(2-chlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 875874
N-[1-(2-methylbenzoyl)piperidin-4-yl]cyclohexanecarboxamide
CID 51096408

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetamide?
The IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetamide (CID 118782853) is 2-[(2-methylphenyl)methylsulfanyl]-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[(2-methylphenyl)methylsulfanyl]-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetamide?
The canonical SMILES for 2-[(2-methylphenyl)methylsulfanyl]-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetamide is Cc1ccccc1CSCC(=O)NC1CCN(C(=O)N2CCCC2)CC1.
What is the InChIKey of 2-[(2-methylphenyl)methylsulfanyl]-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetamide?
The InChIKey is JZWHLTYEQSEVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-16-6-2-3-7-17(16)14-26-15-19(24)21-18-8-12-23(13-9-18)20(25)22-10-4-5-11-22/h2-3,6-7,18H,4-5,8-15H2,1H3,(H,21,24).
What are the key properties of 2-[(2-methylphenyl)methylsulfanyl]-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetamide?
2-[(2-methylphenyl)methylsulfanyl]-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetamide has a molecular weight of 375.54 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylsulfanyl]-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 118782853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).