3-methoxy-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide

C20H20N4O3S — CID 7218269

IUPAC3-methoxy-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
SMILESCOc1cccc(C(=O)N[C@@H](C)C(=O)Nc2nnc(-c3ccc(C)cc3)s2)c1
InChIInChI=1S/C20H20N4O3S/c1-12-7-9-14(10-8-12)19-23-24-20(28-19)22-17(25)13(2)21-18(26)15-5-4-6-16(11-15)27-3/h4-11,13H,1-3H3,(H,21,26)(H,22,24,25)/t13-/m0/s1
InChIKeyJMUIVEYLHSLDLU-ZDUSSCGKSA-N
MW396.47 g/mol
LogP3.28
Rot. Bonds6

About 3-methoxy-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide

3-methoxy-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide (PubChem CID 7218269) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-methoxy-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
PubChem CID7218269
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name3-methoxy-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
SMILESCOc1cccc(C(=O)N[C@@H](C)C(=O)Nc2nnc(-c3ccc(C)cc3)s2)c1
InChIInChI=1S/C20H20N4O3S/c1-12-7-9-14(10-8-12)19-23-24-20(28-19)22-17(25)13(2)21-18(26)15-5-4-6-16(11-15)27-3/h4-11,13H,1-3H3,(H,21,26)(H,22,24,25)/t13-/m0/s1
InChIKeyJMUIVEYLHSLDLU-ZDUSSCGKSA-N
XLogP3.28
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[(2S)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 7297663
N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 3558728
3-methoxy-N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 42771811
(2R)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]propanamide
CID 7288486
(2S)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylbutanamide
CID 7412372
3-fluoro-N-[(2R)-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]benzamide
CID 7301639
2-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 4052951
2-[(2-methoxyacetyl)amino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 5165495
4-ethyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 3553159
2-bromo-N-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 4635560
N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-4-pentylbenzamide
CID 4609382
4-chloro-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 4117286

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 3-methoxy-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide (CID 7218269) is 3-methoxy-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 3-methoxy-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 3-methoxy-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide is COc1cccc(C(=O)N[C@@H](C)C(=O)Nc2nnc(-c3ccc(C)cc3)s2)c1.
What is the InChIKey of 3-methoxy-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide?
The InChIKey is JMUIVEYLHSLDLU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-12-7-9-14(10-8-12)19-23-24-20(28-19)22-17(25)13(2)21-18(26)15-5-4-6-16(11-15)27-3/h4-11,13H,1-3H3,(H,21,26)(H,22,24,25)/t13-/m0/s1.
What are the key properties of 3-methoxy-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide?
3-methoxy-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 396.47 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 7218269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).