(2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide

C26H24ClN5O2S — CID 93100696

IUPAC(2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide
SMILESCc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)cc1C
InChIInChI=1S/C26H24ClN5O2S/c1-16-11-12-21(13-17(16)2)28-25(34)29-22(14-18-7-4-3-5-8-18)23(33)30-26-32-31-24(35-26)19-9-6-10-20(27)15-19/h3-13,15,22H,14H2,1-2H3,(H2,28,29,34)(H,30,32,33)/t22-/m0/s1
InChIKeyMGEMDLJOAKSGCK-QFIPXVFZSA-N
MW506.03 g/mol
LogP5.85
Rot. Bonds7

About (2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide

(2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide (PubChem CID 93100696) has the molecular formula C26H24ClN5O2S and a molecular weight of 506.03 g/mol. Its IUPAC name is (2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide
PubChem CID93100696
Molecular FormulaC26H24ClN5O2S
Molecular Weight506.03 g/mol
Exact Mass505.13
IUPAC Name(2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide
SMILESCc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)cc1C
InChIInChI=1S/C26H24ClN5O2S/c1-16-11-12-21(13-17(16)2)28-25(34)29-22(14-18-7-4-3-5-8-18)23(33)30-26-32-31-24(35-26)19-9-6-10-20(27)15-19/h3-13,15,22H,14H2,1-2H3,(H2,28,29,34)(H,30,32,33)/t22-/m0/s1
InChIKeyMGEMDLJOAKSGCK-QFIPXVFZSA-N
XLogP5.85
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.03
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-ethylphenyl)carbamoylamino]-3-phenylpropanamide
CID 93100701
2-[(3-ethylphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3506200
(2S)-2-[(2,6-dichlorophenyl)carbamoylamino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 98425713
2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3562395
3,4-dichloro-N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42662257
(2R)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 98430112
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide
CID 3964260
N-[(2S)-1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 92961246
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanamide
CID 4025824
2-[(3-fluorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 5130960
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 3631473
(2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 92517064

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide (CID 93100696) is (2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide is Cc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)cc1C.
What is the InChIKey of (2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide?
The InChIKey is MGEMDLJOAKSGCK-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24ClN5O2S/c1-16-11-12-21(13-17(16)2)28-25(34)29-22(14-18-7-4-3-5-8-18)23(33)30-26-32-31-24(35-26)19-9-6-10-20(27)15-19/h3-13,15,22H,14H2,1-2H3,(H2,28,29,34)(H,30,32,33)/t22-/m0/s1.
What are the key properties of (2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide?
(2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide has a molecular weight of 506.03 g/mol, XLogP of 5.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 93100696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).