3-(2-chloropropanoylamino)-4-(difluoromethoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide

C19H15ClF2N4O3S — CID 90462881

IUPAC3-(2-chloropropanoylamino)-4-(difluoromethoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCC(Cl)C(=O)Nc1cc(C(=O)Nc2nnc(-c3ccccc3)s2)ccc1OC(F)F
InChIInChI=1S/C19H15ClF2N4O3S/c1-10(20)15(27)23-13-9-12(7-8-14(13)29-18(21)22)16(28)24-19-26-25-17(30-19)11-5-3-2-4-6-11/h2-10,18H,1H3,(H,23,27)(H,24,26,28)
InChIKeyCRXFJLZPPRHDAA-UHFFFAOYSA-N
MW452.87 g/mol
LogP4.62
Rot. Bonds7

About 3-(2-chloropropanoylamino)-4-(difluoromethoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide

3-(2-chloropropanoylamino)-4-(difluoromethoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 90462881) has the molecular formula C19H15ClF2N4O3S and a molecular weight of 452.87 g/mol. Its IUPAC name is 3-(2-chloropropanoylamino)-4-(difluoromethoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(2-chloropropanoylamino)-4-(difluoromethoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID90462881
Molecular FormulaC19H15ClF2N4O3S
Molecular Weight452.87 g/mol
Exact Mass452.05
IUPAC Name3-(2-chloropropanoylamino)-4-(difluoromethoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCC(Cl)C(=O)Nc1cc(C(=O)Nc2nnc(-c3ccccc3)s2)ccc1OC(F)F
InChIInChI=1S/C19H15ClF2N4O3S/c1-10(20)15(27)23-13-9-12(7-8-14(13)29-18(21)22)16(28)24-19-26-25-17(30-19)11-5-3-2-4-6-11/h2-10,18H,1H3,(H,23,27)(H,24,26,28)
InChIKeyCRXFJLZPPRHDAA-UHFFFAOYSA-N
XLogP4.62
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7092310
3,4-difluoro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991331
3,5-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991309
3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide
CID 45020577
3-fluoro-N-[(2R)-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]benzamide
CID 7301639
4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]benzamide
CID 56548861
3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-phenylethoxy]benzamide
CID 121407489
2-(2-chlorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133202145
(2R)-2-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 99644111
6-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 27991303
2-(2-bromo-4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 43077866
3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4H-1,4-benzothiazine-6-carboxamide
CID 35565242

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloropropanoylamino)-4-(difluoromethoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-(2-chloropropanoylamino)-4-(difluoromethoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide (CID 90462881) is 3-(2-chloropropanoylamino)-4-(difluoromethoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-(2-chloropropanoylamino)-4-(difluoromethoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-(2-chloropropanoylamino)-4-(difluoromethoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide is CC(Cl)C(=O)Nc1cc(C(=O)Nc2nnc(-c3ccccc3)s2)ccc1OC(F)F.
What is the InChIKey of 3-(2-chloropropanoylamino)-4-(difluoromethoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is CRXFJLZPPRHDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N4O3S/c1-10(20)15(27)23-13-9-12(7-8-14(13)29-18(21)22)16(28)24-19-26-25-17(30-19)11-5-3-2-4-6-11/h2-10,18H,1H3,(H,23,27)(H,24,26,28).
What are the key properties of 3-(2-chloropropanoylamino)-4-(difluoromethoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
3-(2-chloropropanoylamino)-4-(difluoromethoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 452.87 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloropropanoylamino)-4-(difluoromethoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 90462881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).