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

C23H26N4O3S — CID 42737063

IUPACN-butan-2-yl-4-methoxy-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)c1ccc(OC)cc1
InChIInChI=1S/C23H26N4O3S/c1-4-16(2)27(22(29)18-10-12-19(30-3)13-11-18)15-14-20(28)24-23-26-25-21(31-23)17-8-6-5-7-9-17/h5-13,16H,4,14-15H2,1-3H3,(H,24,26,28)
InChIKeyORZYTICZLZQJMZ-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.48
Rot. Bonds9

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

N-butan-2-yl-4-methoxy-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide (PubChem CID 42737063) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-butan-2-yl-4-methoxy-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-methoxy-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
PubChem CID42737063
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-butan-2-yl-4-methoxy-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)c1ccc(OC)cc1
InChIInChI=1S/C23H26N4O3S/c1-4-16(2)27(22(29)18-10-12-19(30-3)13-11-18)15-14-20(28)24-23-26-25-21(31-23)17-8-6-5-7-9-17/h5-13,16H,4,14-15H2,1-3H3,(H,24,26,28)
InChIKeyORZYTICZLZQJMZ-UHFFFAOYSA-N
XLogP4.48
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
CID 42737061
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-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]octanamide
CID 4285184
3-[butan-2-yl-(2-thiophen-2-ylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42736937
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
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-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methoxybenzamide
CID 92908173
3-bromo-N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 3646907
3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide
CID 42737171
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

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-methoxy-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide?
The IUPAC name of N-butan-2-yl-4-methoxy-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide (CID 42737063) is N-butan-2-yl-4-methoxy-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-4-methoxy-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide?
The canonical SMILES for N-butan-2-yl-4-methoxy-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)c1ccc(OC)cc1.
What is the InChIKey of N-butan-2-yl-4-methoxy-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide?
The InChIKey is ORZYTICZLZQJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-4-16(2)27(22(29)18-10-12-19(30-3)13-11-18)15-14-20(28)24-23-26-25-21(31-23)17-8-6-5-7-9-17/h5-13,16H,4,14-15H2,1-3H3,(H,24,26,28).
What are the key properties of N-butan-2-yl-4-methoxy-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide?
N-butan-2-yl-4-methoxy-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide has a molecular weight of 438.55 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-methoxy-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide is sourced from PubChem (CID 42737063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).