(2S)-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)butanamide

C23H26N4O2S — CID 7295056

IUPAC(2S)-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)butanamide
SMILESCc1ccc(-c2nnc(NC(=O)[C@@H](NC(=O)CCc3ccccc3)C(C)C)s2)cc1
InChIInChI=1S/C23H26N4O2S/c1-15(2)20(24-19(28)14-11-17-7-5-4-6-8-17)21(29)25-23-27-26-22(30-23)18-12-9-16(3)10-13-18/h4-10,12-13,15,20H,11,14H2,1-3H3,(H,24,28)(H,25,27,29)/t20-/m0/s1
InChIKeyGPMRBHZQFUSGMN-FQEVSTJZSA-N
MW422.55 g/mol
LogP4.23
Rot. Bonds8

About (2S)-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)butanamide

(2S)-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)butanamide (PubChem CID 7295056) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is (2S)-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)butanamide
PubChem CID7295056
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name(2S)-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)butanamide
SMILESCc1ccc(-c2nnc(NC(=O)[C@@H](NC(=O)CCc3ccccc3)C(C)C)s2)cc1
InChIInChI=1S/C23H26N4O2S/c1-15(2)20(24-19(28)14-11-17-7-5-4-6-8-17)21(29)25-23-27-26-22(30-23)18-12-9-16(3)10-13-18/h4-10,12-13,15,20H,11,14H2,1-3H3,(H,24,28)(H,25,27,29)/t20-/m0/s1
InChIKeyGPMRBHZQFUSGMN-FQEVSTJZSA-N
XLogP4.23
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide
CID 46121753
N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]nonanamide
CID 4122363
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 3971104
(2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)propanamide
CID 7365277
(3R)-3,5,5-trimethyl-N-[(2S)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]hexanamide
CID 7347910
(2R,3S)-3-methyl-2-(pentanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 7338677
N-[(2S,3R)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]heptanamide
CID 7283084
2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3441616
(2S)-2-(butylcarbamoylamino)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 7361360
3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 42770101
N-[(2R)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 7399918
N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]heptanamide
CID 5236860

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)butanamide?
The IUPAC name of (2S)-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)butanamide (CID 7295056) is (2S)-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)butanamide.
What is the SMILES notation for (2S)-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)butanamide?
The canonical SMILES for (2S)-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)butanamide is Cc1ccc(-c2nnc(NC(=O)[C@@H](NC(=O)CCc3ccccc3)C(C)C)s2)cc1.
What is the InChIKey of (2S)-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)butanamide?
The InChIKey is GPMRBHZQFUSGMN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-15(2)20(24-19(28)14-11-17-7-5-4-6-8-17)21(29)25-23-27-26-22(30-23)18-12-9-16(3)10-13-18/h4-10,12-13,15,20H,11,14H2,1-3H3,(H,24,28)(H,25,27,29)/t20-/m0/s1.
What are the key properties of (2S)-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)butanamide?
(2S)-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)butanamide has a molecular weight of 422.55 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)butanamide is sourced from PubChem (CID 7295056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).