N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-methylsulfanylthiophene-2-carboxamide

C13H17N3O2S2 — CID 111458688

IUPACN-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-methylsulfanylthiophene-2-carboxamide
SMILESCSc1ccsc1C(=O)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C13H17N3O2S2/c1-13(18,9-6-15-16(2)7-9)8-14-12(17)11-10(19-3)4-5-20-11/h4-7,18H,8H2,1-3H3,(H,14,17)
InChIKeyWZUYOQGPCHDJLI-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.84
Rot. Bonds5

About N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-methylsulfanylthiophene-2-carboxamide

N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-methylsulfanylthiophene-2-carboxamide (PubChem CID 111458688) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-methylsulfanylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-methylsulfanylthiophene-2-carboxamide
PubChem CID111458688
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC NameN-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-methylsulfanylthiophene-2-carboxamide
SMILESCSc1ccsc1C(=O)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C13H17N3O2S2/c1-13(18,9-6-15-16(2)7-9)8-14-12(17)11-10(19-3)4-5-20-11/h4-7,18H,8H2,1-3H3,(H,14,17)
InChIKeyWZUYOQGPCHDJLI-UHFFFAOYSA-N
XLogP1.84
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-propan-2-ylthiophene-2-carboxamide
CID 95776187
N-(2-hydroxy-2-phenylpropyl)-3-methylsulfanylthiophene-2-carboxamide
CID 111335113
4-bromo-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458599
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2,2-dimethylpropanamide
CID 111458807
3,4-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458799
5-fluoro-2-hydroxy-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111664836
2,5-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]thiophene-3-carboxamide
CID 111458654
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2,3-dimethylbenzamide
CID 111458743
2-chloro-6-fluoro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111519861
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-(2-hydroxyphenyl)acetamide
CID 111458725
tert-butyl N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamate
CID 71967740
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-phenylsulfanylacetamide
CID 111458525

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-methylsulfanylthiophene-2-carboxamide?
The IUPAC name of N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-methylsulfanylthiophene-2-carboxamide (CID 111458688) is N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-methylsulfanylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-methylsulfanylthiophene-2-carboxamide?
The canonical SMILES for N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-methylsulfanylthiophene-2-carboxamide is CSc1ccsc1C(=O)NCC(C)(O)c1cnn(C)c1.
What is the InChIKey of N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-methylsulfanylthiophene-2-carboxamide?
The InChIKey is WZUYOQGPCHDJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-13(18,9-6-15-16(2)7-9)8-14-12(17)11-10(19-3)4-5-20-11/h4-7,18H,8H2,1-3H3,(H,14,17).
What are the key properties of N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-methylsulfanylthiophene-2-carboxamide?
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-methylsulfanylthiophene-2-carboxamide has a molecular weight of 311.43 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-methylsulfanylthiophene-2-carboxamide is sourced from PubChem (CID 111458688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).