2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide

C22H29N3O2S — CID 46330428

IUPAC2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CNC(=O)CC2CCN(C(=O)c3[nH]c(C)cc3C)CC2)cc1
InChIInChI=1S/C22H29N3O2S/c1-15-12-16(2)24-21(15)22(27)25-10-8-17(9-11-25)13-20(26)23-14-18-4-6-19(28-3)7-5-18/h4-7,12,17,24H,8-11,13-14H2,1-3H3,(H,23,26)
InChIKeyBQFSRBCEQXKUPG-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.91
Rot. Bonds6

About 2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide

2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide (PubChem CID 46330428) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
PubChem CID46330428
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CNC(=O)CC2CCN(C(=O)c3[nH]c(C)cc3C)CC2)cc1
InChIInChI=1S/C22H29N3O2S/c1-15-12-16(2)24-21(15)22(27)25-10-8-17(9-11-25)13-20(26)23-14-18-4-6-19(28-3)7-5-18/h4-7,12,17,24H,8-11,13-14H2,1-3H3,(H,23,26)
InChIKeyBQFSRBCEQXKUPG-UHFFFAOYSA-N
XLogP3.91
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide with MolForge

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Related Compounds

2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 53103598
4-[2-[(4-methylsulfanylphenyl)methylamino]-2-oxoethyl]-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide
CID 53057646
ethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 20934069
2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)azepan-4-yl]acetic acid
CID 120950036
2-(1-benzoylpiperidin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 46294982
N-[(4-ethylphenyl)methyl]-2-[1-(4-methylbenzoyl)piperidin-4-yl]acetamide
CID 46295096
ethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50787395
2-(1-benzoylpiperidin-4-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 46295005
2-(1-cyclopropylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 110754744
N-[(4-chlorophenyl)methyl]-2-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]acetamide
CID 46295103
2-cyclopentyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide
CID 18159694
N-[(4-ethylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetamide
CID 53103705

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The IUPAC name of 2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide (CID 46330428) is 2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The canonical SMILES for 2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide is CSc1ccc(CNC(=O)CC2CCN(C(=O)c3[nH]c(C)cc3C)CC2)cc1.
What is the InChIKey of 2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The InChIKey is BQFSRBCEQXKUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-15-12-16(2)24-21(15)22(27)25-10-8-17(9-11-25)13-20(26)23-14-18-4-6-19(28-3)7-5-18/h4-7,12,17,24H,8-11,13-14H2,1-3H3,(H,23,26).
What are the key properties of 2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide?
2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide has a molecular weight of 399.56 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide is sourced from PubChem (CID 46330428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).