N-[(1S)-1-cyanobutyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide

C14H17N5OS — CID 96551214

IUPACN-[(1S)-1-cyanobutyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide
SMILESCCC[C@@H](C#N)NC(=O)c1sc(-c2cnn(C)c2)nc1C
InChIInChI=1S/C14H17N5OS/c1-4-5-11(6-15)18-13(20)12-9(2)17-14(21-12)10-7-16-19(3)8-10/h7-8,11H,4-5H2,1-3H3,(H,18,20)/t11-/m0/s1
InChIKeyQWIHPWYYFIXIPG-NSHDSACASA-N
MW303.39 g/mol
LogP2.27
Rot. Bonds5

About N-[(1S)-1-cyanobutyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide

N-[(1S)-1-cyanobutyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide (PubChem CID 96551214) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is N-[(1S)-1-cyanobutyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyanobutyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide
PubChem CID96551214
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC NameN-[(1S)-1-cyanobutyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide
SMILESCCC[C@@H](C#N)NC(=O)c1sc(-c2cnn(C)c2)nc1C
InChIInChI=1S/C14H17N5OS/c1-4-5-11(6-15)18-13(20)12-9(2)17-14(21-12)10-7-16-19(3)8-10/h7-8,11H,4-5H2,1-3H3,(H,18,20)/t11-/m0/s1
InChIKeyQWIHPWYYFIXIPG-NSHDSACASA-N
XLogP2.27
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyanobutyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-cyanobutyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide (CID 96551214) is N-[(1S)-1-cyanobutyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyanobutyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-cyanobutyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide is CCC[C@@H](C#N)NC(=O)c1sc(-c2cnn(C)c2)nc1C.
What is the InChIKey of N-[(1S)-1-cyanobutyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is QWIHPWYYFIXIPG-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N5OS/c1-4-5-11(6-15)18-13(20)12-9(2)17-14(21-12)10-7-16-19(3)8-10/h7-8,11H,4-5H2,1-3H3,(H,18,20)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-cyanobutyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide?
N-[(1S)-1-cyanobutyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 303.39 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyanobutyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 96551214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).