N-[[1-(2-cyanobutan-2-yl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-5-carboxamide

C18H24N6OS — CID 123923777

IUPACN-[[1-(2-cyanobutan-2-yl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-5-carboxamide
SMILESCCC(C)(C#N)n1cc(C(NC(=O)c2cncs2)C2CCCCC2)nn1
InChIInChI=1S/C18H24N6OS/c1-3-18(2,11-19)24-10-14(22-23-24)16(13-7-5-4-6-8-13)21-17(25)15-9-20-12-26-15/h9-10,12-13,16H,3-8H2,1-2H3,(H,21,25)
InChIKeyOCAICQFAHYCPMY-UHFFFAOYSA-N
MW372.50 g/mol
LogP3.43
Rot. Bonds6

About N-[[1-(2-cyanobutan-2-yl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-5-carboxamide

N-[[1-(2-cyanobutan-2-yl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-5-carboxamide (PubChem CID 123923777) has the molecular formula C18H24N6OS and a molecular weight of 372.50 g/mol. Its IUPAC name is N-[[1-(2-cyanobutan-2-yl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-cyanobutan-2-yl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-5-carboxamide
PubChem CID123923777
Molecular FormulaC18H24N6OS
Molecular Weight372.50 g/mol
Exact Mass372.17
IUPAC NameN-[[1-(2-cyanobutan-2-yl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-5-carboxamide
SMILESCCC(C)(C#N)n1cc(C(NC(=O)c2cncs2)C2CCCCC2)nn1
InChIInChI=1S/C18H24N6OS/c1-3-18(2,11-19)24-10-14(22-23-24)16(13-7-5-4-6-8-13)21-17(25)15-9-20-12-26-15/h9-10,12-13,16H,3-8H2,1-2H3,(H,21,25)
InChIKeyOCAICQFAHYCPMY-UHFFFAOYSA-N
XLogP3.43
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-cyanobutan-2-yl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[[1-(2-cyanobutan-2-yl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-5-carboxamide (CID 123923777) is N-[[1-(2-cyanobutan-2-yl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[[1-(2-cyanobutan-2-yl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[[1-(2-cyanobutan-2-yl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-5-carboxamide is CCC(C)(C#N)n1cc(C(NC(=O)c2cncs2)C2CCCCC2)nn1.
What is the InChIKey of N-[[1-(2-cyanobutan-2-yl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is OCAICQFAHYCPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6OS/c1-3-18(2,11-19)24-10-14(22-23-24)16(13-7-5-4-6-8-13)21-17(25)15-9-20-12-26-15/h9-10,12-13,16H,3-8H2,1-2H3,(H,21,25).
What are the key properties of N-[[1-(2-cyanobutan-2-yl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-5-carboxamide?
N-[[1-(2-cyanobutan-2-yl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 372.50 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-cyanobutan-2-yl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 123923777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).