N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide

C21H23FN4O3S2 — CID 42897297

IUPACN-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
SMILESCCCCc1nnc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccccc2F)s1
InChIInChI=1S/C21H23FN4O3S2/c1-2-3-13-19-24-25-21(30-19)23-20(27)17(14-15-9-5-4-6-10-15)26-31(28,29)18-12-8-7-11-16(18)22/h4-12,17,26H,2-3,13-14H2,1H3,(H,23,25,27)
InChIKeyMAAGDNWXALAPKG-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.55
Rot. Bonds10

About N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide

N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 42897297) has the molecular formula C21H23FN4O3S2 and a molecular weight of 462.57 g/mol. Its IUPAC name is N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID42897297
Molecular FormulaC21H23FN4O3S2
Molecular Weight462.57 g/mol
Exact Mass462.12
IUPAC NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
SMILESCCCCc1nnc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccccc2F)s1
InChIInChI=1S/C21H23FN4O3S2/c1-2-3-13-19-24-25-21(30-19)23-20(27)17(14-15-9-5-4-6-10-15)26-31(28,29)18-12-8-7-11-16(18)22/h4-12,17,26H,2-3,13-14H2,1H3,(H,23,25,27)
InChIKeyMAAGDNWXALAPKG-UHFFFAOYSA-N
XLogP3.55
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 24649253
2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 50740311
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55971747
(2S)-N-(2-chlorophenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 55937511
2-[(2-fluorophenyl)sulfonylamino]-N-[3-(methylamino)propyl]-3-phenylpropanamide
CID 119430209
2-hydroxy-N-[5-[4-[5-[(2-hydroxy-3-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 74982436
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2,2-diphenylacetamide
CID 5040744
2-[(2-fluorophenyl)sulfonylamino]-N-[2-(methylamino)propyl]-3-phenylpropanamide;hydrochloride
CID 120827986
2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-N-(2-pyridin-3-ylethyl)propanamide
CID 24672751
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2955149
2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-N-(3-propan-2-ylphenyl)propanamide
CID 18224680
3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(quinolin-8-ylsulfonylamino)propanamide
CID 42662381

Frequently Asked Questions

What is the IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide (CID 42897297) is N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide is CCCCc1nnc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccccc2F)s1.
What is the InChIKey of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is MAAGDNWXALAPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S2/c1-2-3-13-19-24-25-21(30-19)23-20(27)17(14-15-9-5-4-6-10-15)26-31(28,29)18-12-8-7-11-16(18)22/h4-12,17,26H,2-3,13-14H2,1H3,(H,23,25,27).
What are the key properties of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide?
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 462.57 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 42897297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).