4-(2,5-dihydropyrrol-1-yl)-N-(2-propan-2-ylsulfanylphenyl)piperidine-1-carboxamide

C19H27N3OS — CID 86803965

IUPAC4-(2,5-dihydropyrrol-1-yl)-N-(2-propan-2-ylsulfanylphenyl)piperidine-1-carboxamide
SMILESCC(C)Sc1ccccc1NC(=O)N1CCC(N2CC=CC2)CC1
InChIInChI=1S/C19H27N3OS/c1-15(2)24-18-8-4-3-7-17(18)20-19(23)22-13-9-16(10-14-22)21-11-5-6-12-21/h3-8,15-16H,9-14H2,1-2H3,(H,20,23)
InChIKeyVJWRBCYLFVAEGP-UHFFFAOYSA-N
MW345.51 g/mol
LogP4.06
Rot. Bonds4

About 4-(2,5-dihydropyrrol-1-yl)-N-(2-propan-2-ylsulfanylphenyl)piperidine-1-carboxamide

4-(2,5-dihydropyrrol-1-yl)-N-(2-propan-2-ylsulfanylphenyl)piperidine-1-carboxamide (PubChem CID 86803965) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is 4-(2,5-dihydropyrrol-1-yl)-N-(2-propan-2-ylsulfanylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2,5-dihydropyrrol-1-yl)-N-(2-propan-2-ylsulfanylphenyl)piperidine-1-carboxamide
PubChem CID86803965
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name4-(2,5-dihydropyrrol-1-yl)-N-(2-propan-2-ylsulfanylphenyl)piperidine-1-carboxamide
SMILESCC(C)Sc1ccccc1NC(=O)N1CCC(N2CC=CC2)CC1
InChIInChI=1S/C19H27N3OS/c1-15(2)24-18-8-4-3-7-17(18)20-19(23)22-13-9-16(10-14-22)21-11-5-6-12-21/h3-8,15-16H,9-14H2,1-2H3,(H,20,23)
InChIKeyVJWRBCYLFVAEGP-UHFFFAOYSA-N
XLogP4.06
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(R)-hydroxy(pyridin-2-yl)methyl]-N-(2-propan-2-ylsulfanylphenyl)piperidine-1-carboxamide
CID 97438061
N-[2-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carboxamide
CID 115581860
N-(3-chloro-2-propan-2-yloxyphenyl)-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide
CID 71870273
1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122079851
(3R)-N-[3-(difluoromethoxy)-2-methylphenyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide
CID 98349201
N-(2-ethylsulfanylphenyl)-4-(thian-4-yl)piperazine-1-carboxamide
CID 74241674
N-(4-butan-2-yloxyphenyl)-4-(2,5-dihydropyrrol-1-yl)piperidine-1-carboxamide
CID 102562155
(3R)-3-(2,5-dihydropyrrol-1-yl)-N-[2-methyl-3-(methylcarbamoyl)phenyl]pyrrolidine-1-carboxamide
CID 98349320
4-methyl-N-(2-propan-2-ylphenyl)piperidine-1-carboxamide
CID 108987988
N-(2-methylsulfanylphenyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 24735703
1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079849
4-cyclopentyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 78874664

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihydropyrrol-1-yl)-N-(2-propan-2-ylsulfanylphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-(2,5-dihydropyrrol-1-yl)-N-(2-propan-2-ylsulfanylphenyl)piperidine-1-carboxamide (CID 86803965) is 4-(2,5-dihydropyrrol-1-yl)-N-(2-propan-2-ylsulfanylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-(2,5-dihydropyrrol-1-yl)-N-(2-propan-2-ylsulfanylphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-(2,5-dihydropyrrol-1-yl)-N-(2-propan-2-ylsulfanylphenyl)piperidine-1-carboxamide is CC(C)Sc1ccccc1NC(=O)N1CCC(N2CC=CC2)CC1.
What is the InChIKey of 4-(2,5-dihydropyrrol-1-yl)-N-(2-propan-2-ylsulfanylphenyl)piperidine-1-carboxamide?
The InChIKey is VJWRBCYLFVAEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-15(2)24-18-8-4-3-7-17(18)20-19(23)22-13-9-16(10-14-22)21-11-5-6-12-21/h3-8,15-16H,9-14H2,1-2H3,(H,20,23).
What are the key properties of 4-(2,5-dihydropyrrol-1-yl)-N-(2-propan-2-ylsulfanylphenyl)piperidine-1-carboxamide?
4-(2,5-dihydropyrrol-1-yl)-N-(2-propan-2-ylsulfanylphenyl)piperidine-1-carboxamide has a molecular weight of 345.51 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydropyrrol-1-yl)-N-(2-propan-2-ylsulfanylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 86803965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).