N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide

C7H7N3OS — CID 130629014

IUPACN-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide
SMILESC[C@@H](C#N)NC(=O)c1nccs1
InChIInChI=1S/C7H7N3OS/c1-5(4-8)10-6(11)7-9-2-3-12-7/h2-3,5H,1H3,(H,10,11)/t5-/m0/s1
InChIKeyGKKJWZHQGLIWKN-YFKPBYRVSA-N
MW181.22 g/mol
LogP0.78
Rot. Bonds2

About N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide

N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide (PubChem CID 130629014) has the molecular formula C7H7N3OS and a molecular weight of 181.22 g/mol. Its IUPAC name is N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide
PubChem CID130629014
Molecular FormulaC7H7N3OS
Molecular Weight181.22 g/mol
Exact Mass181.03
IUPAC NameN-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide
SMILESC[C@@H](C#N)NC(=O)c1nccs1
InChIInChI=1S/C7H7N3OS/c1-5(4-8)10-6(11)7-9-2-3-12-7/h2-3,5H,1H3,(H,10,11)/t5-/m0/s1
InChIKeyGKKJWZHQGLIWKN-YFKPBYRVSA-N
XLogP0.78
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide (CID 130629014) is N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide is C[C@@H](C#N)NC(=O)c1nccs1.
What is the InChIKey of N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide?
The InChIKey is GKKJWZHQGLIWKN-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H7N3OS/c1-5(4-8)10-6(11)7-9-2-3-12-7/h2-3,5H,1H3,(H,10,11)/t5-/m0/s1.
What are the key properties of N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide?
N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide has a molecular weight of 181.22 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 130629014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).