4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide

C22H23ClN4O3S — CID 42757733

IUPAC4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1
InChIInChI=1S/C22H23ClN4O3S/c1-4-13(2)18(24-19(28)14-5-9-16(23)10-6-14)20(29)25-22-27-26-21(31-22)15-7-11-17(30-3)12-8-15/h5-13,18H,4H2,1-3H3,(H,24,28)(H,25,27,29)
InChIKeyUUDBYVVNTGQVEL-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.65
Rot. Bonds8

About 4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide

4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 42757733) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is 4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
PubChem CID42757733
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1
InChIInChI=1S/C22H23ClN4O3S/c1-4-13(2)18(24-19(28)14-5-9-16(23)10-6-14)20(29)25-22-27-26-21(31-22)15-7-11-17(30-3)12-8-15/h5-13,18H,4H2,1-3H3,(H,24,28)(H,25,27,29)
InChIKeyUUDBYVVNTGQVEL-UHFFFAOYSA-N
XLogP4.65
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dichloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 4314681
4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4077557
3,5-dichloro-N-[(2S,3R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 93100064
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)pentanamide
CID 4297338
2-methoxy-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 3603844
(2R,3S)-2-(3-chloropropanoylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 7399289
2,4-dichloro-N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 42662182
N-[(2R,3S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]benzamide
CID 7361927
4-fluoro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4245395
N-[(2S,3S)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]furan-2-carboxamide
CID 7411771
3,5-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 42663097
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]thiophene-2-carboxamide
CID 42757531

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide (CID 42757733) is 4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide is CCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1.
What is the InChIKey of 4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is UUDBYVVNTGQVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-4-13(2)18(24-19(28)14-5-9-16(23)10-6-14)20(29)25-22-27-26-21(31-22)15-7-11-17(30-3)12-8-15/h5-13,18H,4H2,1-3H3,(H,24,28)(H,25,27,29).
What are the key properties of 4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?
4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 458.97 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 42757733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).