N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-cyclopropyl-1,3,4-thiadiazole-2-carboxamide

C20H17ClN4O2S — CID 46330037

IUPACN-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-cyclopropyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1cccc(NC(=O)c2nnc(C3CC3)s2)c1
InChIInChI=1S/C20H17ClN4O2S/c21-15-5-1-3-12(9-15)11-22-17(26)14-4-2-6-16(10-14)23-18(27)20-25-24-19(28-20)13-7-8-13/h1-6,9-10,13H,7-8,11H2,(H,22,26)(H,23,27)
InChIKeyDQJZEKIVMZXOED-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.25
Rot. Bonds6

About N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-cyclopropyl-1,3,4-thiadiazole-2-carboxamide

N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-cyclopropyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46330037) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-cyclopropyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-cyclopropyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID46330037
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC NameN-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-cyclopropyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1cccc(NC(=O)c2nnc(C3CC3)s2)c1
InChIInChI=1S/C20H17ClN4O2S/c21-15-5-1-3-12(9-15)11-22-17(26)14-4-2-6-16(10-14)23-18(27)20-25-24-19(28-20)13-7-8-13/h1-6,9-10,13H,7-8,11H2,(H,22,26)(H,23,27)
InChIKeyDQJZEKIVMZXOED-UHFFFAOYSA-N
XLogP4.25
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332472
5-cyclopropyl-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330081
N-(3-chlorophenyl)-5-(1-ethylsulfonylpiperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide
CID 50818906
5-cyclopropyl-N-[3-(3-pyrrolidin-1-ylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330099
N-(3-chlorophenyl)-5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816521
N-(3-chlorophenyl)-5-[(3R)-piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94133475
5-cyclopropyl-N-[3-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871107
N-(3-chlorophenyl)-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 20971159
5-[(4-chlorophenoxy)methyl]-N-[3-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332178
N-(3-chlorophenyl)-5-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 93070622
5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070357
N-(3-chlorophenyl)-5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088610

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-cyclopropyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-cyclopropyl-1,3,4-thiadiazole-2-carboxamide (CID 46330037) is N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-cyclopropyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-cyclopropyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-cyclopropyl-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1cccc(Cl)c1)c1cccc(NC(=O)c2nnc(C3CC3)s2)c1.
What is the InChIKey of N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-cyclopropyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is DQJZEKIVMZXOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c21-15-5-1-3-12(9-15)11-22-17(26)14-4-2-6-16(10-14)23-18(27)20-25-24-19(28-20)13-7-8-13/h1-6,9-10,13H,7-8,11H2,(H,22,26)(H,23,27).
What are the key properties of N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-cyclopropyl-1,3,4-thiadiazole-2-carboxamide?
N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-cyclopropyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 412.90 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-cyclopropyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46330037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).