2-(3-bromophenyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide

C17H13BrN4OS — CID 49161707

IUPAC2-(3-bromophenyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1nnc(-c2ccccn2)s1)C1CC1c1cccc(Br)c1
InChIInChI=1S/C17H13BrN4OS/c18-11-5-3-4-10(8-11)12-9-13(12)15(23)20-17-22-21-16(24-17)14-6-1-2-7-19-14/h1-8,12-13H,9H2,(H,20,22,23)
InChIKeyDJUQAOYNJYXWSH-UHFFFAOYSA-N
MW401.29 g/mol
LogP4.10
Rot. Bonds4

About 2-(3-bromophenyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide

2-(3-bromophenyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide (PubChem CID 49161707) has the molecular formula C17H13BrN4OS and a molecular weight of 401.29 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
PubChem CID49161707
Molecular FormulaC17H13BrN4OS
Molecular Weight401.29 g/mol
Exact Mass400.00
IUPAC Name2-(3-bromophenyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1nnc(-c2ccccn2)s1)C1CC1c1cccc(Br)c1
InChIInChI=1S/C17H13BrN4OS/c18-11-5-3-4-10(8-11)12-9-13(12)15(23)20-17-22-21-16(24-17)14-6-1-2-7-19-14/h1-8,12-13H,9H2,(H,20,22,23)
InChIKeyDJUQAOYNJYXWSH-UHFFFAOYSA-N
XLogP4.10
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of 2-(3-bromophenyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide (CID 49161707) is 2-(3-bromophenyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 2-(3-bromophenyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 2-(3-bromophenyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide is O=C(Nc1nnc(-c2ccccn2)s1)C1CC1c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide?
The InChIKey is DJUQAOYNJYXWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4OS/c18-11-5-3-4-10(8-11)12-9-13(12)15(23)20-17-22-21-16(24-17)14-6-1-2-7-19-14/h1-8,12-13H,9H2,(H,20,22,23).
What are the key properties of 2-(3-bromophenyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide?
2-(3-bromophenyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide has a molecular weight of 401.29 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 49161707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).