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

C18H15N5OS — CID 53378295

IUPACN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-phenylmethyl]thiophene-3-carboxamide
SMILESN#CC1(n2cc([C@@H](NC(=O)c3ccsc3)c3ccccc3)nn2)CC1
InChIInChI=1S/C18H15N5OS/c19-12-18(7-8-18)23-10-15(21-22-23)16(13-4-2-1-3-5-13)20-17(24)14-6-9-25-11-14/h1-6,9-11,16H,7-8H2,(H,20,24)/t16-/m0/s1
InChIKeyICRODQJNPHJFBK-INIZCTEOSA-N
MW349.42 g/mol
LogP2.87
Rot. Bonds5

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

N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-phenylmethyl]thiophene-3-carboxamide (PubChem CID 53378295) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-phenylmethyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-phenylmethyl]thiophene-3-carboxamide
PubChem CID53378295
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-phenylmethyl]thiophene-3-carboxamide
SMILESN#CC1(n2cc([C@@H](NC(=O)c3ccsc3)c3ccccc3)nn2)CC1
InChIInChI=1S/C18H15N5OS/c19-12-18(7-8-18)23-10-15(21-22-23)16(13-4-2-1-3-5-13)20-17(24)14-6-9-25-11-14/h1-6,9-11,16H,7-8H2,(H,20,24)/t16-/m0/s1
InChIKeyICRODQJNPHJFBK-INIZCTEOSA-N
XLogP2.87
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 52.87
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]-phenylmethyl]thiophene-3-carboxamide?
The IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-phenylmethyl]thiophene-3-carboxamide (CID 53378295) is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-phenylmethyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-phenylmethyl]thiophene-3-carboxamide?
The canonical SMILES for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-phenylmethyl]thiophene-3-carboxamide is N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)c3ccccc3)nn2)CC1.
What is the InChIKey of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-phenylmethyl]thiophene-3-carboxamide?
The InChIKey is ICRODQJNPHJFBK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15N5OS/c19-12-18(7-8-18)23-10-15(21-22-23)16(13-4-2-1-3-5-13)20-17(24)14-6-9-25-11-14/h1-6,9-11,16H,7-8H2,(H,20,24)/t16-/m0/s1.
What are the key properties of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-phenylmethyl]thiophene-3-carboxamide?
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-phenylmethyl]thiophene-3-carboxamide has a molecular weight of 349.42 g/mol, XLogP of 2.87, 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]-phenylmethyl]thiophene-3-carboxamide is sourced from PubChem (CID 53378295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).