4,5-dimethyl-N-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]-2-pyrrol-1-ylthiophene-3-carboxamide

C18H23N5OS — CID 125161928

IUPAC4,5-dimethyl-N-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]-2-pyrrol-1-ylthiophene-3-carboxamide
SMILESCCCn1cnnc1[C@@H](C)NC(=O)c1c(-n2cccc2)sc(C)c1C
InChIInChI=1S/C18H23N5OS/c1-5-8-23-11-19-21-16(23)13(3)20-17(24)15-12(2)14(4)25-18(15)22-9-6-7-10-22/h6-7,9-11,13H,5,8H2,1-4H3,(H,20,24)/t13-/m1/s1
InChIKeyMHXIRQMVJRWZLR-CYBMUJFWSA-N
MW357.48 g/mol
LogP3.65
Rot. Bonds6

About 4,5-dimethyl-N-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]-2-pyrrol-1-ylthiophene-3-carboxamide

4,5-dimethyl-N-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]-2-pyrrol-1-ylthiophene-3-carboxamide (PubChem CID 125161928) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is 4,5-dimethyl-N-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]-2-pyrrol-1-ylthiophene-3-carboxamide.

Molecular Properties

Compound Name4,5-dimethyl-N-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]-2-pyrrol-1-ylthiophene-3-carboxamide
PubChem CID125161928
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name4,5-dimethyl-N-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]-2-pyrrol-1-ylthiophene-3-carboxamide
SMILESCCCn1cnnc1[C@@H](C)NC(=O)c1c(-n2cccc2)sc(C)c1C
InChIInChI=1S/C18H23N5OS/c1-5-8-23-11-19-21-16(23)13(3)20-17(24)15-12(2)14(4)25-18(15)22-9-6-7-10-22/h6-7,9-11,13H,5,8H2,1-4H3,(H,20,24)/t13-/m1/s1
InChIKeyMHXIRQMVJRWZLR-CYBMUJFWSA-N
XLogP3.65
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4,5-dimethyl-N-propyl-2-pyrrol-1-ylthiophene-3-carboxamide
CID 24654506
1-[1-(hydroxymethyl)cyclopentyl]-3-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea
CID 125441931
2,6-dimethyl-N-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
CID 95129499
4,5-dimethyl-2-pyrrol-1-yl-N'-[4-(tetrazol-1-yl)benzoyl]thiophene-3-carbohydrazide
CID 31261165
3-(5-chloro-2-pyridinyl)-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 118767326
2-(2-aminoethoxy)-5-methyl-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 119065793
N-[(1R)-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-propyl-1,3-thiazole-4-carboxamide
CID 97118047
1-propan-2-yl-N-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide
CID 97208055
1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea
CID 124757879
N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
CID 131899476
4,5-dimethyl-N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-2-(tetrazol-1-yl)thiophene-3-carboxamide
CID 128962606
N-[(1R)-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-2-oxopyridine-3-carboxamide
CID 126443313

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-N-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]-2-pyrrol-1-ylthiophene-3-carboxamide?
The IUPAC name of 4,5-dimethyl-N-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]-2-pyrrol-1-ylthiophene-3-carboxamide (CID 125161928) is 4,5-dimethyl-N-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]-2-pyrrol-1-ylthiophene-3-carboxamide.
What is the SMILES notation for 4,5-dimethyl-N-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]-2-pyrrol-1-ylthiophene-3-carboxamide?
The canonical SMILES for 4,5-dimethyl-N-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]-2-pyrrol-1-ylthiophene-3-carboxamide is CCCn1cnnc1[C@@H](C)NC(=O)c1c(-n2cccc2)sc(C)c1C.
What is the InChIKey of 4,5-dimethyl-N-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]-2-pyrrol-1-ylthiophene-3-carboxamide?
The InChIKey is MHXIRQMVJRWZLR-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-5-8-23-11-19-21-16(23)13(3)20-17(24)15-12(2)14(4)25-18(15)22-9-6-7-10-22/h6-7,9-11,13H,5,8H2,1-4H3,(H,20,24)/t13-/m1/s1.
What are the key properties of 4,5-dimethyl-N-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]-2-pyrrol-1-ylthiophene-3-carboxamide?
4,5-dimethyl-N-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]-2-pyrrol-1-ylthiophene-3-carboxamide has a molecular weight of 357.48 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-N-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]-2-pyrrol-1-ylthiophene-3-carboxamide is sourced from PubChem (CID 125161928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).