N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-phenylsulfanylpropanamide

C17H22N2O2S — CID 86266724

IUPACN-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-phenylsulfanylpropanamide
SMILESCn1cccc1C(O)CCNC(=O)CCSc1ccccc1
InChIInChI=1S/C17H22N2O2S/c1-19-12-5-8-15(19)16(20)9-11-18-17(21)10-13-22-14-6-3-2-4-7-14/h2-8,12,16,20H,9-11,13H2,1H3,(H,18,21)
InChIKeyOBBMINXPSUTLQJ-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.75
Rot. Bonds8

About N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-phenylsulfanylpropanamide

N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-phenylsulfanylpropanamide (PubChem CID 86266724) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-phenylsulfanylpropanamide
PubChem CID86266724
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC NameN-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-phenylsulfanylpropanamide
SMILESCn1cccc1C(O)CCNC(=O)CCSc1ccccc1
InChIInChI=1S/C17H22N2O2S/c1-19-12-5-8-15(19)16(20)9-11-18-17(21)10-13-22-14-6-3-2-4-7-14/h2-8,12,16,20H,9-11,13H2,1H3,(H,18,21)
InChIKeyOBBMINXPSUTLQJ-UHFFFAOYSA-N
XLogP2.75
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-fluorophenoxy)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]acetamide
CID 86266717
N-(3-hydroxy-3-phenylpropyl)-2-phenylsulfanylacetamide
CID 111471528
4-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43239197
1-cyclohexyl-3-[(3R)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]urea
CID 99998094
N-(3-methoxypropyl)-3-phenylsulfanylpropanamide
CID 3138314
N-(4-hydroxypentyl)-4-phenylsulfanylbutanamide
CID 107300336
(E)-N-[(3R)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 99997643
N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-3-carboxamide
CID 99997263
(E)-3-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]prop-2-enamide
CID 86266725
N-but-3-ynyl-3-phenylsulfanylpropanamide
CID 90537944
N'-[(4-fluorophenyl)methyl]-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]oxamide
CID 99997989
N'-[(4-fluorophenyl)methyl]-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]oxamide
CID 86266786

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-phenylsulfanylpropanamide?
The IUPAC name of N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-phenylsulfanylpropanamide (CID 86266724) is N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-phenylsulfanylpropanamide is Cn1cccc1C(O)CCNC(=O)CCSc1ccccc1.
What is the InChIKey of N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-phenylsulfanylpropanamide?
The InChIKey is OBBMINXPSUTLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-19-12-5-8-15(19)16(20)9-11-18-17(21)10-13-22-14-6-3-2-4-7-14/h2-8,12,16,20H,9-11,13H2,1H3,(H,18,21).
What are the key properties of N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-phenylsulfanylpropanamide?
N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-phenylsulfanylpropanamide has a molecular weight of 318.44 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-phenylsulfanylpropanamide is sourced from PubChem (CID 86266724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).