N-[(S)-[1-[(1R)-1-cyanoethyl]triazol-4-yl]-cyclohexylmethyl]thiophene-3-carboxamide

C17H21N5OS — CID 71459754

IUPACN-[(S)-[1-[(1R)-1-cyanoethyl]triazol-4-yl]-cyclohexylmethyl]thiophene-3-carboxamide
SMILESC[C@H](C#N)n1cc([C@@H](NC(=O)c2ccsc2)C2CCCCC2)nn1
InChIInChI=1S/C17H21N5OS/c1-12(9-18)22-10-15(20-21-22)16(13-5-3-2-4-6-13)19-17(23)14-7-8-24-11-14/h7-8,10-13,16H,2-6H2,1H3,(H,19,23)/t12-,16+/m1/s1
InChIKeyKXNVRWXNNQCIBG-WBMJQRKESA-N
MW343.46 g/mol
LogP3.48
Rot. Bonds5

About N-[(S)-[1-[(1R)-1-cyanoethyl]triazol-4-yl]-cyclohexylmethyl]thiophene-3-carboxamide

N-[(S)-[1-[(1R)-1-cyanoethyl]triazol-4-yl]-cyclohexylmethyl]thiophene-3-carboxamide (PubChem CID 71459754) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is N-[(S)-[1-[(1R)-1-cyanoethyl]triazol-4-yl]-cyclohexylmethyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[1-[(1R)-1-cyanoethyl]triazol-4-yl]-cyclohexylmethyl]thiophene-3-carboxamide
PubChem CID71459754
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC NameN-[(S)-[1-[(1R)-1-cyanoethyl]triazol-4-yl]-cyclohexylmethyl]thiophene-3-carboxamide
SMILESC[C@H](C#N)n1cc([C@@H](NC(=O)c2ccsc2)C2CCCCC2)nn1
InChIInChI=1S/C17H21N5OS/c1-12(9-18)22-10-15(20-21-22)16(13-5-3-2-4-6-13)19-17(23)14-7-8-24-11-14/h7-8,10-13,16H,2-6H2,1H3,(H,19,23)/t12-,16+/m1/s1
InChIKeyKXNVRWXNNQCIBG-WBMJQRKESA-N
XLogP3.48
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[1-[(1R)-1-cyanoethyl]triazol-4-yl]-cyclohexylmethyl]thiophene-3-carboxamide?
The IUPAC name of N-[(S)-[1-[(1R)-1-cyanoethyl]triazol-4-yl]-cyclohexylmethyl]thiophene-3-carboxamide (CID 71459754) is N-[(S)-[1-[(1R)-1-cyanoethyl]triazol-4-yl]-cyclohexylmethyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(S)-[1-[(1R)-1-cyanoethyl]triazol-4-yl]-cyclohexylmethyl]thiophene-3-carboxamide?
The canonical SMILES for N-[(S)-[1-[(1R)-1-cyanoethyl]triazol-4-yl]-cyclohexylmethyl]thiophene-3-carboxamide is C[C@H](C#N)n1cc([C@@H](NC(=O)c2ccsc2)C2CCCCC2)nn1.
What is the InChIKey of N-[(S)-[1-[(1R)-1-cyanoethyl]triazol-4-yl]-cyclohexylmethyl]thiophene-3-carboxamide?
The InChIKey is KXNVRWXNNQCIBG-WBMJQRKESA-N. The full InChI is InChI=1S/C17H21N5OS/c1-12(9-18)22-10-15(20-21-22)16(13-5-3-2-4-6-13)19-17(23)14-7-8-24-11-14/h7-8,10-13,16H,2-6H2,1H3,(H,19,23)/t12-,16+/m1/s1.
What are the key properties of N-[(S)-[1-[(1R)-1-cyanoethyl]triazol-4-yl]-cyclohexylmethyl]thiophene-3-carboxamide?
N-[(S)-[1-[(1R)-1-cyanoethyl]triazol-4-yl]-cyclohexylmethyl]thiophene-3-carboxamide has a molecular weight of 343.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[1-[(1R)-1-cyanoethyl]triazol-4-yl]-cyclohexylmethyl]thiophene-3-carboxamide is sourced from PubChem (CID 71459754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).