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

C19H25N5OS — CID 71457841

IUPACN-[(1S)-1-[1-[(1S)-1-cyanoethyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide
SMILESCC1CCC([C@](C)(NC(=O)c2ccsc2)c2cn([C@@H](C)C#N)nn2)CC1
InChIInChI=1S/C19H25N5OS/c1-13-4-6-16(7-5-13)19(3,21-18(25)15-8-9-26-12-15)17-11-24(23-22-17)14(2)10-20/h8-9,11-14,16H,4-7H2,1-3H3,(H,21,25)/t13?,14-,16?,19-/m0/s1
InChIKeyXAPJBRQABYEJOX-UOQGFUMSSA-N
MW371.51 g/mol
LogP3.90
Rot. Bonds5

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

N-[(1S)-1-[1-[(1S)-1-cyanoethyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide (PubChem CID 71457841) has the molecular formula C19H25N5OS and a molecular weight of 371.51 g/mol. Its IUPAC name is N-[(1S)-1-[1-[(1S)-1-cyanoethyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[1-[(1S)-1-cyanoethyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide
PubChem CID71457841
Molecular FormulaC19H25N5OS
Molecular Weight371.51 g/mol
Exact Mass371.18
IUPAC NameN-[(1S)-1-[1-[(1S)-1-cyanoethyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide
SMILESCC1CCC([C@](C)(NC(=O)c2ccsc2)c2cn([C@@H](C)C#N)nn2)CC1
InChIInChI=1S/C19H25N5OS/c1-13-4-6-16(7-5-13)19(3,21-18(25)15-8-9-26-12-15)17-11-24(23-22-17)14(2)10-20/h8-9,11-14,16H,4-7H2,1-3H3,(H,21,25)/t13?,14-,16?,19-/m0/s1
InChIKeyXAPJBRQABYEJOX-UOQGFUMSSA-N
XLogP3.90
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.90
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-[(1S)-1-cyanoethyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide?
The IUPAC name of N-[(1S)-1-[1-[(1S)-1-cyanoethyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide (CID 71457841) is N-[(1S)-1-[1-[(1S)-1-cyanoethyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[1-[(1S)-1-cyanoethyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[1-[(1S)-1-cyanoethyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide is CC1CCC([C@](C)(NC(=O)c2ccsc2)c2cn([C@@H](C)C#N)nn2)CC1.
What is the InChIKey of N-[(1S)-1-[1-[(1S)-1-cyanoethyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide?
The InChIKey is XAPJBRQABYEJOX-UOQGFUMSSA-N. The full InChI is InChI=1S/C19H25N5OS/c1-13-4-6-16(7-5-13)19(3,21-18(25)15-8-9-26-12-15)17-11-24(23-22-17)14(2)10-20/h8-9,11-14,16H,4-7H2,1-3H3,(H,21,25)/t13?,14-,16?,19-/m0/s1.
What are the key properties of N-[(1S)-1-[1-[(1S)-1-cyanoethyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide?
N-[(1S)-1-[1-[(1S)-1-cyanoethyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide has a molecular weight of 371.51 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-[(1S)-1-cyanoethyl]triazol-4-yl]-1-(4-methylcyclohexyl)ethyl]thiophene-3-carboxamide is sourced from PubChem (CID 71457841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).