N-[(4-hydroxythian-4-yl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide

C19H24N2O2S — CID 111486618

IUPACN-[(4-hydroxythian-4-yl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCC2(O)CCSCC2)c(C)n1-c1ccccc1
InChIInChI=1S/C19H24N2O2S/c1-14-12-17(15(2)21(14)16-6-4-3-5-7-16)18(22)20-13-19(23)8-10-24-11-9-19/h3-7,12,23H,8-11,13H2,1-2H3,(H,20,22)
InChIKeyVHFFGPQMXQTZFF-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.08
Rot. Bonds4

About N-[(4-hydroxythian-4-yl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide

N-[(4-hydroxythian-4-yl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide (PubChem CID 111486618) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is N-[(4-hydroxythian-4-yl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxythian-4-yl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
PubChem CID111486618
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC NameN-[(4-hydroxythian-4-yl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCC2(O)CCSCC2)c(C)n1-c1ccccc1
InChIInChI=1S/C19H24N2O2S/c1-14-12-17(15(2)21(14)16-6-4-3-5-7-16)18(22)20-13-19(23)8-10-24-11-9-19/h3-7,12,23H,8-11,13H2,1-2H3,(H,20,22)
InChIKeyVHFFGPQMXQTZFF-UHFFFAOYSA-N
XLogP3.08
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 71989703
2-fluoro-N-[(4-hydroxythian-4-yl)methyl]-5-methylbenzamide
CID 71989711
4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzamide
CID 27683580
N-[(4-hydroxythian-4-yl)methyl]-2-methylpyridine-3-carboxamide
CID 111484670
5-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]pentanoic acid
CID 119234907
2,5-dimethyl-1-phenyl-N-phenylmethoxypyrrole-3-carboxamide
CID 32577143
2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
CID 109399417
2,5-dimethyl-N-(2-morpholin-4-ylethyl)-1-phenylpyrrole-3-carboxamide
CID 55348355
2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
CID 111782022
4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541842
2,5-dimethyl-1-phenyl-N-(piperidin-3-ylmethyl)pyrrole-3-carboxamide
CID 119459788
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 94006282

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxythian-4-yl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[(4-hydroxythian-4-yl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide (CID 111486618) is N-[(4-hydroxythian-4-yl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(4-hydroxythian-4-yl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[(4-hydroxythian-4-yl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide is Cc1cc(C(=O)NCC2(O)CCSCC2)c(C)n1-c1ccccc1.
What is the InChIKey of N-[(4-hydroxythian-4-yl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The InChIKey is VHFFGPQMXQTZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-14-12-17(15(2)21(14)16-6-4-3-5-7-16)18(22)20-13-19(23)8-10-24-11-9-19/h3-7,12,23H,8-11,13H2,1-2H3,(H,20,22).
What are the key properties of N-[(4-hydroxythian-4-yl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
N-[(4-hydroxythian-4-yl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide has a molecular weight of 344.48 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxythian-4-yl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 111486618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).