N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-(oxan-4-yl)methyl]thiophene-3-carboxamide

C17H19N5O2S — CID 78072176

IUPACN-[[1-(1-cyanocyclopropyl)triazol-4-yl]-(oxan-4-yl)methyl]thiophene-3-carboxamide
SMILESN#CC1(n2cc(C(NC(=O)c3ccsc3)C3CCOCC3)nn2)CC1
InChIInChI=1S/C17H19N5O2S/c18-11-17(4-5-17)22-9-14(20-21-22)15(12-1-6-24-7-2-12)19-16(23)13-3-8-25-10-13/h3,8-10,12,15H,1-2,4-7H2,(H,19,23)
InChIKeyMCQJEWWKBOKJCL-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.25
Rot. Bonds5

About N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-(oxan-4-yl)methyl]thiophene-3-carboxamide

N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-(oxan-4-yl)methyl]thiophene-3-carboxamide (PubChem CID 78072176) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-(oxan-4-yl)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(1-cyanocyclopropyl)triazol-4-yl]-(oxan-4-yl)methyl]thiophene-3-carboxamide
PubChem CID78072176
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC NameN-[[1-(1-cyanocyclopropyl)triazol-4-yl]-(oxan-4-yl)methyl]thiophene-3-carboxamide
SMILESN#CC1(n2cc(C(NC(=O)c3ccsc3)C3CCOCC3)nn2)CC1
InChIInChI=1S/C17H19N5O2S/c18-11-17(4-5-17)22-9-14(20-21-22)15(12-1-6-24-7-2-12)19-16(23)13-3-8-25-10-13/h3,8-10,12,15H,1-2,4-7H2,(H,19,23)
InChIKeyMCQJEWWKBOKJCL-UHFFFAOYSA-N
XLogP2.25
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-(oxan-4-yl)methyl]thiophene-3-carboxamide?
The IUPAC name of N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-(oxan-4-yl)methyl]thiophene-3-carboxamide (CID 78072176) is N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-(oxan-4-yl)methyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-(oxan-4-yl)methyl]thiophene-3-carboxamide?
The canonical SMILES for N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-(oxan-4-yl)methyl]thiophene-3-carboxamide is N#CC1(n2cc(C(NC(=O)c3ccsc3)C3CCOCC3)nn2)CC1.
What is the InChIKey of N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-(oxan-4-yl)methyl]thiophene-3-carboxamide?
The InChIKey is MCQJEWWKBOKJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c18-11-17(4-5-17)22-9-14(20-21-22)15(12-1-6-24-7-2-12)19-16(23)13-3-8-25-10-13/h3,8-10,12,15H,1-2,4-7H2,(H,19,23).
What are the key properties of N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-(oxan-4-yl)methyl]thiophene-3-carboxamide?
N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-(oxan-4-yl)methyl]thiophene-3-carboxamide has a molecular weight of 357.44 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-(oxan-4-yl)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 78072176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).