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

C24H18Cl2FN5O2S — CID 98429997

IUPAC(2S)-2-[(2,3-dichlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESO=C(Nc1cccc(Cl)c1Cl)N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H18Cl2FN5O2S/c25-17-7-4-8-18(20(17)26)28-23(34)29-19(13-14-5-2-1-3-6-14)21(33)30-24-32-31-22(35-24)15-9-11-16(27)12-10-15/h1-12,19H,13H2,(H2,28,29,34)(H,30,32,33)/t19-/m0/s1
InChIKeyRYZOHWUZGLFPPC-IBGZPJMESA-N
MW530.41 g/mol
LogP6.02
Rot. Bonds7

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

(2S)-2-[(2,3-dichlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (PubChem CID 98429997) has the molecular formula C24H18Cl2FN5O2S and a molecular weight of 530.41 g/mol. Its IUPAC name is (2S)-2-[(2,3-dichlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2,3-dichlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
PubChem CID98429997
Molecular FormulaC24H18Cl2FN5O2S
Molecular Weight530.41 g/mol
Exact Mass529.05
IUPAC Name(2S)-2-[(2,3-dichlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESO=C(Nc1cccc(Cl)c1Cl)N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H18Cl2FN5O2S/c25-17-7-4-8-18(20(17)26)28-23(34)29-19(13-14-5-2-1-3-6-14)21(33)30-24-32-31-22(35-24)15-9-11-16(27)12-10-15/h1-12,19H,13H2,(H2,28,29,34)(H,30,32,33)/t19-/m0/s1
InChIKeyRYZOHWUZGLFPPC-IBGZPJMESA-N
XLogP6.02
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.41
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3562395
2-[(3-fluorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 5130960
3-chloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42663226
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 42763267
(2R)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-ethylphenyl)carbamoylamino]-3-phenylpropanamide
CID 93100701
2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 5008669
(2S)-2-[(2,6-dichlorophenyl)carbamoylamino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 98425713
ethyl 2-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate
CID 3473531
N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide
CID 42663211
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide
CID 3658758
N-[(2R)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide
CID 93101440
ethyl 4-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate
CID 3256290

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,3-dichlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(2,3-dichlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (CID 98429997) is (2S)-2-[(2,3-dichlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(2,3-dichlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(2,3-dichlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is O=C(Nc1cccc(Cl)c1Cl)N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1.
What is the InChIKey of (2S)-2-[(2,3-dichlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The InChIKey is RYZOHWUZGLFPPC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H18Cl2FN5O2S/c25-17-7-4-8-18(20(17)26)28-23(34)29-19(13-14-5-2-1-3-6-14)21(33)30-24-32-31-22(35-24)15-9-11-16(27)12-10-15/h1-12,19H,13H2,(H2,28,29,34)(H,30,32,33)/t19-/m0/s1.
What are the key properties of (2S)-2-[(2,3-dichlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
(2S)-2-[(2,3-dichlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide has a molecular weight of 530.41 g/mol, XLogP of 6.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,3-dichlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 98429997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).