N-butan-2-yl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide

C22H24N4O2S — CID 42737061

IUPACN-butan-2-yl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
SMILESCCC(C)N(CCC(=O)Nc1nnc(-c2ccccc2)s1)C(=O)c1ccccc1
InChIInChI=1S/C22H24N4O2S/c1-3-16(2)26(21(28)18-12-8-5-9-13-18)15-14-19(27)23-22-25-24-20(29-22)17-10-6-4-7-11-17/h4-13,16H,3,14-15H2,1-2H3,(H,23,25,27)
InChIKeyMTWNVXHOHRFQHP-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.47
Rot. Bonds8

About N-butan-2-yl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide

N-butan-2-yl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide (PubChem CID 42737061) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-butan-2-yl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
PubChem CID42737061
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-butan-2-yl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
SMILESCCC(C)N(CCC(=O)Nc1nnc(-c2ccccc2)s1)C(=O)c1ccccc1
InChIInChI=1S/C22H24N4O2S/c1-3-16(2)26(21(28)18-12-8-5-9-13-18)15-14-19(27)23-22-25-24-20(29-22)17-10-6-4-7-11-17/h4-13,16H,3,14-15H2,1-2H3,(H,23,25,27)
InChIKeyMTWNVXHOHRFQHP-UHFFFAOYSA-N
XLogP4.47
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-4-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
CID 42737062
N-butan-2-yl-4-methoxy-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
CID 42737063
N-[(2S)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-ethylbenzamide
CID 93097346
4-ethyl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93097282
3-bromo-N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 3646907
N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-(trifluoromethyl)benzamide
CID 93050630
N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenylbutanamide
CID 3455138
3-(dimethylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 19256762
N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methoxybenzamide
CID 92908173
2-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93097278
(2R)-2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 1451460
N-[(2R)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]heptanamide
CID 93010886

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide?
The IUPAC name of N-butan-2-yl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide (CID 42737061) is N-butan-2-yl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide.
What is the SMILES notation for N-butan-2-yl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide?
The canonical SMILES for N-butan-2-yl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide is CCC(C)N(CCC(=O)Nc1nnc(-c2ccccc2)s1)C(=O)c1ccccc1.
What is the InChIKey of N-butan-2-yl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide?
The InChIKey is MTWNVXHOHRFQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-3-16(2)26(21(28)18-12-8-5-9-13-18)15-14-19(27)23-22-25-24-20(29-22)17-10-6-4-7-11-17/h4-13,16H,3,14-15H2,1-2H3,(H,23,25,27).
What are the key properties of N-butan-2-yl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide?
N-butan-2-yl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide has a molecular weight of 408.53 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide is sourced from PubChem (CID 42737061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).