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

C20H19N5OS — CID 53378188

IUPACN-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-phenylpropyl]thiophene-3-carboxamide
SMILESN#CC1(n2cc([C@H](CCc3ccccc3)NC(=O)c3ccsc3)nn2)CC1
InChIInChI=1S/C20H19N5OS/c21-14-20(9-10-20)25-12-18(23-24-25)17(7-6-15-4-2-1-3-5-15)22-19(26)16-8-11-27-13-16/h1-5,8,11-13,17H,6-7,9-10H2,(H,22,26)/t17-/m0/s1
InChIKeySOGIMQZSVAFTIG-KRWDZBQOSA-N
MW377.47 g/mol
LogP3.46
Rot. Bonds7

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

N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-phenylpropyl]thiophene-3-carboxamide (PubChem CID 53378188) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-phenylpropyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-phenylpropyl]thiophene-3-carboxamide
PubChem CID53378188
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC NameN-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-phenylpropyl]thiophene-3-carboxamide
SMILESN#CC1(n2cc([C@H](CCc3ccccc3)NC(=O)c3ccsc3)nn2)CC1
InChIInChI=1S/C20H19N5OS/c21-14-20(9-10-20)25-12-18(23-24-25)17(7-6-15-4-2-1-3-5-15)22-19(26)16-8-11-27-13-16/h1-5,8,11-13,17H,6-7,9-10H2,(H,22,26)/t17-/m0/s1
InChIKeySOGIMQZSVAFTIG-KRWDZBQOSA-N
XLogP3.46
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.46
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-(1-cyanocyclopropyl)triazol-4-yl]-3-phenylpropyl]thiophene-3-carboxamide?
The IUPAC name of N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-phenylpropyl]thiophene-3-carboxamide (CID 53378188) is N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-phenylpropyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-phenylpropyl]thiophene-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-phenylpropyl]thiophene-3-carboxamide is N#CC1(n2cc([C@H](CCc3ccccc3)NC(=O)c3ccsc3)nn2)CC1.
What is the InChIKey of N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-phenylpropyl]thiophene-3-carboxamide?
The InChIKey is SOGIMQZSVAFTIG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19N5OS/c21-14-20(9-10-20)25-12-18(23-24-25)17(7-6-15-4-2-1-3-5-15)22-19(26)16-8-11-27-13-16/h1-5,8,11-13,17H,6-7,9-10H2,(H,22,26)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-phenylpropyl]thiophene-3-carboxamide?
N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-phenylpropyl]thiophene-3-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-(1-cyanocyclopropyl)triazol-4-yl]-3-phenylpropyl]thiophene-3-carboxamide is sourced from PubChem (CID 53378188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).