N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(tetrazol-1-yl)cyclohexane-1-carboxamide

C13H17N7OS — CID 45491941

IUPACN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(tetrazol-1-yl)cyclohexane-1-carboxamide
SMILESO=C(Nc1nnc(C2CC2)s1)C1(n2cnnn2)CCCCC1
InChIInChI=1S/C13H17N7OS/c21-11(15-12-17-16-10(22-12)9-4-5-9)13(6-2-1-3-7-13)20-8-14-18-19-20/h8-9H,1-7H2,(H,15,17,21)
InChIKeyVJYIYKHWEDYPDD-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.70
Rot. Bonds4

About N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(tetrazol-1-yl)cyclohexane-1-carboxamide

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(tetrazol-1-yl)cyclohexane-1-carboxamide (PubChem CID 45491941) has the molecular formula C13H17N7OS and a molecular weight of 319.39 g/mol. Its IUPAC name is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(tetrazol-1-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(tetrazol-1-yl)cyclohexane-1-carboxamide
PubChem CID45491941
Molecular FormulaC13H17N7OS
Molecular Weight319.39 g/mol
Exact Mass319.12
IUPAC NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(tetrazol-1-yl)cyclohexane-1-carboxamide
SMILESO=C(Nc1nnc(C2CC2)s1)C1(n2cnnn2)CCCCC1
InChIInChI=1S/C13H17N7OS/c21-11(15-12-17-16-10(22-12)9-4-5-9)13(6-2-1-3-7-13)20-8-14-18-19-20/h8-9H,1-7H2,(H,15,17,21)
InChIKeyVJYIYKHWEDYPDD-UHFFFAOYSA-N
XLogP1.70
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(tetrazol-1-yl)cyclohexane-1-carboxamide?
The IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(tetrazol-1-yl)cyclohexane-1-carboxamide (CID 45491941) is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(tetrazol-1-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(tetrazol-1-yl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(tetrazol-1-yl)cyclohexane-1-carboxamide is O=C(Nc1nnc(C2CC2)s1)C1(n2cnnn2)CCCCC1.
What is the InChIKey of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(tetrazol-1-yl)cyclohexane-1-carboxamide?
The InChIKey is VJYIYKHWEDYPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7OS/c21-11(15-12-17-16-10(22-12)9-4-5-9)13(6-2-1-3-7-13)20-8-14-18-19-20/h8-9H,1-7H2,(H,15,17,21).
What are the key properties of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(tetrazol-1-yl)cyclohexane-1-carboxamide?
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(tetrazol-1-yl)cyclohexane-1-carboxamide has a molecular weight of 319.39 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(tetrazol-1-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 45491941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).