N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclopentylmethyl]thiophene-3-carboxamide

C17H19N5OS — CID 71461472

IUPACN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclopentylmethyl]thiophene-3-carboxamide
SMILESN#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCCC3)nn2)CC1
InChIInChI=1S/C17H19N5OS/c18-11-17(6-7-17)22-9-14(20-21-22)15(12-3-1-2-4-12)19-16(23)13-5-8-24-10-13/h5,8-10,12,15H,1-4,6-7H2,(H,19,23)/t15-/m0/s1
InChIKeyUSNWJLWGIJOKEM-HNNXBMFYSA-N
MW341.44 g/mol
LogP3.01
Rot. Bonds5

About N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclopentylmethyl]thiophene-3-carboxamide

N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclopentylmethyl]thiophene-3-carboxamide (PubChem CID 71461472) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclopentylmethyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclopentylmethyl]thiophene-3-carboxamide
PubChem CID71461472
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclopentylmethyl]thiophene-3-carboxamide
SMILESN#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCCC3)nn2)CC1
InChIInChI=1S/C17H19N5OS/c18-11-17(6-7-17)22-9-14(20-21-22)15(12-3-1-2-4-12)19-16(23)13-5-8-24-10-13/h5,8-10,12,15H,1-4,6-7H2,(H,19,23)/t15-/m0/s1
InChIKeyUSNWJLWGIJOKEM-HNNXBMFYSA-N
XLogP3.01
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclopentylmethyl]thiophene-3-carboxamide?
The IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclopentylmethyl]thiophene-3-carboxamide (CID 71461472) is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclopentylmethyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclopentylmethyl]thiophene-3-carboxamide?
The canonical SMILES for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclopentylmethyl]thiophene-3-carboxamide is N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCCC3)nn2)CC1.
What is the InChIKey of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclopentylmethyl]thiophene-3-carboxamide?
The InChIKey is USNWJLWGIJOKEM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N5OS/c18-11-17(6-7-17)22-9-14(20-21-22)15(12-3-1-2-4-12)19-16(23)13-5-8-24-10-13/h5,8-10,12,15H,1-4,6-7H2,(H,19,23)/t15-/m0/s1.
What are the key properties of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclopentylmethyl]thiophene-3-carboxamide?
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclopentylmethyl]thiophene-3-carboxamide has a molecular weight of 341.44 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclopentylmethyl]thiophene-3-carboxamide is sourced from PubChem (CID 71461472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).