N-[(1S)-1-[1-[(1R)-1-cyanopentyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide

C22H31N5OS — CID 71454284

IUPACN-[(1S)-1-[1-[(1R)-1-cyanopentyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide
SMILESCCCC[C@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C2CCC(C)CC2)nn1
InChIInChI=1S/C22H31N5OS/c1-4-5-6-19(13-23)27-14-20(25-26-27)22(3,18-9-7-16(2)8-10-18)24-21(28)17-11-12-29-15-17/h11-12,14-16,18-19H,4-10H2,1-3H3,(H,24,28)/t16?,18?,19-,22+/m1/s1
InChIKeyGEOZVEILQGZHSF-ZEQMNNAYSA-N
MW413.59 g/mol
LogP5.07
Rot. Bonds8

About N-[(1S)-1-[1-[(1R)-1-cyanopentyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide

N-[(1S)-1-[1-[(1R)-1-cyanopentyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide (PubChem CID 71454284) has the molecular formula C22H31N5OS and a molecular weight of 413.59 g/mol. Its IUPAC name is N-[(1S)-1-[1-[(1R)-1-cyanopentyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[1-[(1R)-1-cyanopentyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide
PubChem CID71454284
Molecular FormulaC22H31N5OS
Molecular Weight413.59 g/mol
Exact Mass413.22
IUPAC NameN-[(1S)-1-[1-[(1R)-1-cyanopentyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide
SMILESCCCC[C@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C2CCC(C)CC2)nn1
InChIInChI=1S/C22H31N5OS/c1-4-5-6-19(13-23)27-14-20(25-26-27)22(3,18-9-7-16(2)8-10-18)24-21(28)17-11-12-29-15-17/h11-12,14-16,18-19H,4-10H2,1-3H3,(H,24,28)/t16?,18?,19-,22+/m1/s1
InChIKeyGEOZVEILQGZHSF-ZEQMNNAYSA-N
XLogP5.07
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-[(1R)-1-cyanopentyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide?
The IUPAC name of N-[(1S)-1-[1-[(1R)-1-cyanopentyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide (CID 71454284) is N-[(1S)-1-[1-[(1R)-1-cyanopentyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[1-[(1R)-1-cyanopentyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[1-[(1R)-1-cyanopentyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide is CCCC[C@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C2CCC(C)CC2)nn1.
What is the InChIKey of N-[(1S)-1-[1-[(1R)-1-cyanopentyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide?
The InChIKey is GEOZVEILQGZHSF-ZEQMNNAYSA-N. The full InChI is InChI=1S/C22H31N5OS/c1-4-5-6-19(13-23)27-14-20(25-26-27)22(3,18-9-7-16(2)8-10-18)24-21(28)17-11-12-29-15-17/h11-12,14-16,18-19H,4-10H2,1-3H3,(H,24,28)/t16?,18?,19-,22+/m1/s1.
What are the key properties of N-[(1S)-1-[1-[(1R)-1-cyanopentyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide?
N-[(1S)-1-[1-[(1R)-1-cyanopentyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide has a molecular weight of 413.59 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-[(1R)-1-cyanopentyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide is sourced from PubChem (CID 71454284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).