(2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)propanamide

C21H22N4O3S — CID 7365277

IUPAC(2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)propanamide
SMILESCOc1ccc(-c2nnc(NC(=O)[C@@H](C)NC(=O)CCc3ccccc3)s2)cc1
InChIInChI=1S/C21H22N4O3S/c1-14(22-18(26)13-8-15-6-4-3-5-7-15)19(27)23-21-25-24-20(29-21)16-9-11-17(28-2)12-10-16/h3-7,9-12,14H,8,13H2,1-2H3,(H,22,26)(H,23,25,27)/t14-/m1/s1
InChIKeyFXUOYYNKHJCIFQ-CQSZACIVSA-N
MW410.50 g/mol
LogP3.29
Rot. Bonds8

About (2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)propanamide

(2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)propanamide (PubChem CID 7365277) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is (2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)propanamide.

Molecular Properties

Compound Name(2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)propanamide
PubChem CID7365277
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name(2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)propanamide
SMILESCOc1ccc(-c2nnc(NC(=O)[C@@H](C)NC(=O)CCc3ccccc3)s2)cc1
InChIInChI=1S/C21H22N4O3S/c1-14(22-18(26)13-8-15-6-4-3-5-7-15)19(27)23-21-25-24-20(29-21)16-9-11-17(28-2)12-10-16/h3-7,9-12,14H,8,13H2,1-2H3,(H,22,26)(H,23,25,27)/t14-/m1/s1
InChIKeyFXUOYYNKHJCIFQ-CQSZACIVSA-N
XLogP3.29
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenoxyacetyl)amino]propanamide
CID 46121758
N-[(2R)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]heptanamide
CID 7327009
(2R)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]propanamide
CID 7288486
(2S)-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)butanamide
CID 7295056
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(propanoylamino)propanamide
CID 3463446
(3R)-N-[(2R)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-3,5,5-trimethylhexanamide
CID 7356329
2-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 4052951
N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-4-pentylbenzamide
CID 4609382
2-(4-methoxyphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 134042653
2-[(2-methoxyacetyl)amino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 5165495
(2R,3S)-2-(3-chloropropanoylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 7399289
2-[(2,2-diphenylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 3594336

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)propanamide?
The IUPAC name of (2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)propanamide (CID 7365277) is (2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)propanamide.
What is the SMILES notation for (2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)propanamide?
The canonical SMILES for (2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)propanamide is COc1ccc(-c2nnc(NC(=O)[C@@H](C)NC(=O)CCc3ccccc3)s2)cc1.
What is the InChIKey of (2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)propanamide?
The InChIKey is FXUOYYNKHJCIFQ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-14(22-18(26)13-8-15-6-4-3-5-7-15)19(27)23-21-25-24-20(29-21)16-9-11-17(28-2)12-10-16/h3-7,9-12,14H,8,13H2,1-2H3,(H,22,26)(H,23,25,27)/t14-/m1/s1.
What are the key properties of (2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)propanamide?
(2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)propanamide has a molecular weight of 410.50 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)propanamide is sourced from PubChem (CID 7365277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).