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

C17H20N6OS — CID 71463174

IUPACN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-2-carboxamide
SMILESN#CC1(n2cc([C@@H](NC(=O)c3nccs3)C3CCCCC3)nn2)CC1
InChIInChI=1S/C17H20N6OS/c18-11-17(6-7-17)23-10-13(21-22-23)14(12-4-2-1-3-5-12)20-15(24)16-19-8-9-25-16/h8-10,12,14H,1-7H2,(H,20,24)/t14-/m0/s1
InChIKeyBIDGUTSBRKEECS-AWEZNQCLSA-N
MW356.46 g/mol
LogP2.80
Rot. Bonds5

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

N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-2-carboxamide (PubChem CID 71463174) has the molecular formula C17H20N6OS and a molecular weight of 356.46 g/mol. Its IUPAC name is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-2-carboxamide
PubChem CID71463174
Molecular FormulaC17H20N6OS
Molecular Weight356.46 g/mol
Exact Mass356.14
IUPAC NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-2-carboxamide
SMILESN#CC1(n2cc([C@@H](NC(=O)c3nccs3)C3CCCCC3)nn2)CC1
InChIInChI=1S/C17H20N6OS/c18-11-17(6-7-17)23-10-13(21-22-23)14(12-4-2-1-3-5-12)20-15(24)16-19-8-9-25-16/h8-10,12,14H,1-7H2,(H,20,24)/t14-/m0/s1
InChIKeyBIDGUTSBRKEECS-AWEZNQCLSA-N
XLogP2.80
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-2-carboxamide (CID 71463174) is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-2-carboxamide is N#CC1(n2cc([C@@H](NC(=O)c3nccs3)C3CCCCC3)nn2)CC1.
What is the InChIKey of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-2-carboxamide?
The InChIKey is BIDGUTSBRKEECS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N6OS/c18-11-17(6-7-17)23-10-13(21-22-23)14(12-4-2-1-3-5-12)20-15(24)16-19-8-9-25-16/h8-10,12,14H,1-7H2,(H,20,24)/t14-/m0/s1.
What are the key properties of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-2-carboxamide?
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-2-carboxamide has a molecular weight of 356.46 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 71463174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).