5-chloro-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C13H11ClFN3OS — CID 80625209

IUPAC5-chloro-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(c1nnc(Cl)s1)N(Cc1cccc(F)c1)C1CC1
InChIInChI=1S/C13H11ClFN3OS/c14-13-17-16-11(20-13)12(19)18(10-4-5-10)7-8-2-1-3-9(15)6-8/h1-3,6,10H,4-5,7H2
InChIKeyMLHRMMDLUXASRI-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.14
Rot. Bonds4

About 5-chloro-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80625209) has the molecular formula C13H11ClFN3OS and a molecular weight of 311.77 g/mol. Its IUPAC name is 5-chloro-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID80625209
Molecular FormulaC13H11ClFN3OS
Molecular Weight311.77 g/mol
Exact Mass311.03
IUPAC Name5-chloro-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(c1nnc(Cl)s1)N(Cc1cccc(F)c1)C1CC1
InChIInChI=1S/C13H11ClFN3OS/c14-13-17-16-11(20-13)12(19)18(10-4-5-10)7-8-2-1-3-9(15)6-8/h1-3,6,10H,4-5,7H2
InChIKeyMLHRMMDLUXASRI-UHFFFAOYSA-N
XLogP3.14
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 80625900
5-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80624921
4-chloro-N-cyclopropyl-N-[(3-fluorophenyl)methyl]pyridine-3-carboxamide
CID 81228554
2-bromo-N-cyclopropyl-N-[(3-fluorophenyl)methyl]pyridine-4-carboxamide
CID 103754314
2-amino-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 62788943
2-[(4-chlorophenoxy)methyl]-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 55583728
3-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-oxopropanoic acid
CID 55049064
2-chloro-N-cyclobutyl-N-[(3-fluorophenyl)methyl]acetamide
CID 166407663
N-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-oxobutanamide
CID 54876800
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]benzamide
CID 40643549
2-chloro-N-cyclopropyl-5-(dimethylsulfamoyl)-N-[(3-fluorophenyl)methyl]benzamide
CID 55593568
(E)-4-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54875274

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 80625209) is 5-chloro-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(c1nnc(Cl)s1)N(Cc1cccc(F)c1)C1CC1.
What is the InChIKey of 5-chloro-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MLHRMMDLUXASRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3OS/c14-13-17-16-11(20-13)12(19)18(10-4-5-10)7-8-2-1-3-9(15)6-8/h1-3,6,10H,4-5,7H2.
What are the key properties of 5-chloro-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 311.77 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80625209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).