N-[(2-chloro-3,6-difluorophenyl)methyl]-4-cyclopropylthiadiazole-5-carboxamide

C13H10ClF2N3OS — CID 25189550

IUPACN-[(2-chloro-3,6-difluorophenyl)methyl]-4-cyclopropylthiadiazole-5-carboxamide
SMILESO=C(NCc1c(F)ccc(F)c1Cl)c1snnc1C1CC1
InChIInChI=1S/C13H10ClF2N3OS/c14-10-7(8(15)3-4-9(10)16)5-17-13(20)12-11(6-1-2-6)18-19-21-12/h3-4,6H,1-2,5H2,(H,17,20)
InChIKeyHTVDYZBQPTVVFE-UHFFFAOYSA-N
MW329.76 g/mol
LogP3.28
Rot. Bonds4

About N-[(2-chloro-3,6-difluorophenyl)methyl]-4-cyclopropylthiadiazole-5-carboxamide

N-[(2-chloro-3,6-difluorophenyl)methyl]-4-cyclopropylthiadiazole-5-carboxamide (PubChem CID 25189550) has the molecular formula C13H10ClF2N3OS and a molecular weight of 329.76 g/mol. Its IUPAC name is N-[(2-chloro-3,6-difluorophenyl)methyl]-4-cyclopropylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-3,6-difluorophenyl)methyl]-4-cyclopropylthiadiazole-5-carboxamide
PubChem CID25189550
Molecular FormulaC13H10ClF2N3OS
Molecular Weight329.76 g/mol
Exact Mass329.02
IUPAC NameN-[(2-chloro-3,6-difluorophenyl)methyl]-4-cyclopropylthiadiazole-5-carboxamide
SMILESO=C(NCc1c(F)ccc(F)c1Cl)c1snnc1C1CC1
InChIInChI=1S/C13H10ClF2N3OS/c14-10-7(8(15)3-4-9(10)16)5-17-13(20)12-11(6-1-2-6)18-19-21-12/h3-4,6H,1-2,5H2,(H,17,20)
InChIKeyHTVDYZBQPTVVFE-UHFFFAOYSA-N
XLogP3.28
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3,6-difluorophenyl)methyl]-4-cyclopropylthiadiazole-5-carboxamide?
The IUPAC name of N-[(2-chloro-3,6-difluorophenyl)methyl]-4-cyclopropylthiadiazole-5-carboxamide (CID 25189550) is N-[(2-chloro-3,6-difluorophenyl)methyl]-4-cyclopropylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[(2-chloro-3,6-difluorophenyl)methyl]-4-cyclopropylthiadiazole-5-carboxamide?
The canonical SMILES for N-[(2-chloro-3,6-difluorophenyl)methyl]-4-cyclopropylthiadiazole-5-carboxamide is O=C(NCc1c(F)ccc(F)c1Cl)c1snnc1C1CC1.
What is the InChIKey of N-[(2-chloro-3,6-difluorophenyl)methyl]-4-cyclopropylthiadiazole-5-carboxamide?
The InChIKey is HTVDYZBQPTVVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2N3OS/c14-10-7(8(15)3-4-9(10)16)5-17-13(20)12-11(6-1-2-6)18-19-21-12/h3-4,6H,1-2,5H2,(H,17,20).
What are the key properties of N-[(2-chloro-3,6-difluorophenyl)methyl]-4-cyclopropylthiadiazole-5-carboxamide?
N-[(2-chloro-3,6-difluorophenyl)methyl]-4-cyclopropylthiadiazole-5-carboxamide has a molecular weight of 329.76 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3,6-difluorophenyl)methyl]-4-cyclopropylthiadiazole-5-carboxamide is sourced from PubChem (CID 25189550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).