(2S)-N-[(2S)-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]-2-phenylbutanamide

C21H22N4O2S — CID 7398333

IUPAC(2S)-N-[(2S)-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)N[C@@H](C)C(=O)Nc1nnc(-c2ccccc2)s1)c1ccccc1
InChIInChI=1S/C21H22N4O2S/c1-3-17(15-10-6-4-7-11-15)19(27)22-14(2)18(26)23-21-25-24-20(28-21)16-12-8-5-9-13-16/h4-14,17H,3H2,1-2H3,(H,22,27)(H,23,25,26)/t14-,17-/m0/s1
InChIKeyIPVWUOVTDQSSCX-YOEHRIQHSA-N
MW394.50 g/mol
LogP3.84
Rot. Bonds7

About (2S)-N-[(2S)-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]-2-phenylbutanamide

(2S)-N-[(2S)-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]-2-phenylbutanamide (PubChem CID 7398333) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]-2-phenylbutanamide
PubChem CID7398333
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name(2S)-N-[(2S)-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)N[C@@H](C)C(=O)Nc1nnc(-c2ccccc2)s1)c1ccccc1
InChIInChI=1S/C21H22N4O2S/c1-3-17(15-10-6-4-7-11-15)19(27)22-14(2)18(26)23-21-25-24-20(28-21)16-12-8-5-9-13-16/h4-14,17H,3H2,1-2H3,(H,22,27)(H,23,25,26)/t14-,17-/m0/s1
InChIKeyIPVWUOVTDQSSCX-YOEHRIQHSA-N
XLogP3.84
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(propanoylamino)propanamide
CID 3463446
(2R)-2-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 1245081
(2R)-2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 1451460
2-ethyl-N-[1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]hexanamide
CID 4607088
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(2-phenylbutanoylamino)pentanamide
CID 3959404
ethane;2-methyl-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 165141037
(2R)-2-(tert-butylcarbamoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7328861
2-(diethylamino)-2-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 56553192
2-fluoro-N-[(2R)-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]benzamide
CID 7494981
(2S)-2-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7092310
(2S)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylbutanamide
CID 7412372
N-[(2R,3S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]benzamide
CID 7361927

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]-2-phenylbutanamide?
The IUPAC name of (2S)-N-[(2S)-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]-2-phenylbutanamide (CID 7398333) is (2S)-N-[(2S)-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]-2-phenylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]-2-phenylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]-2-phenylbutanamide is CC[C@H](C(=O)N[C@@H](C)C(=O)Nc1nnc(-c2ccccc2)s1)c1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]-2-phenylbutanamide?
The InChIKey is IPVWUOVTDQSSCX-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-3-17(15-10-6-4-7-11-15)19(27)22-14(2)18(26)23-21-25-24-20(28-21)16-12-8-5-9-13-16/h4-14,17H,3H2,1-2H3,(H,22,27)(H,23,25,26)/t14-,17-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]-2-phenylbutanamide?
(2S)-N-[(2S)-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]-2-phenylbutanamide has a molecular weight of 394.50 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]-2-phenylbutanamide is sourced from PubChem (CID 7398333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).