N-(2,4-dichlorophenyl)-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]thiadiazole-4-carboxamide

C25H19Cl2FN4O2S — CID 98111654

IUPACN-(2,4-dichlorophenyl)-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]thiadiazole-4-carboxamide
SMILESCc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(C(=O)c2csnn2)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H19Cl2FN4O2S/c1-15-2-6-17(7-3-15)23(24(33)29-13-16-4-9-19(28)10-5-16)32(25(34)21-14-35-31-30-21)22-11-8-18(26)12-20(22)27/h2-12,14,23H,13H2,1H3,(H,29,33)/t23-/m0/s1
InChIKeyYUQCFXNENUPKGC-QHCPKHFHSA-N
MW529.42 g/mol
LogP6.00
Rot. Bonds7

About N-(2,4-dichlorophenyl)-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]thiadiazole-4-carboxamide

N-(2,4-dichlorophenyl)-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]thiadiazole-4-carboxamide (PubChem CID 98111654) has the molecular formula C25H19Cl2FN4O2S and a molecular weight of 529.42 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]thiadiazole-4-carboxamide
PubChem CID98111654
Molecular FormulaC25H19Cl2FN4O2S
Molecular Weight529.42 g/mol
Exact Mass528.06
IUPAC NameN-(2,4-dichlorophenyl)-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]thiadiazole-4-carboxamide
SMILESCc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(C(=O)c2csnn2)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H19Cl2FN4O2S/c1-15-2-6-17(7-3-15)23(24(33)29-13-16-4-9-19(28)10-5-16)32(25(34)21-14-35-31-30-21)22-11-8-18(26)12-20(22)27/h2-12,14,23H,13H2,1H3,(H,29,33)/t23-/m0/s1
InChIKeyYUQCFXNENUPKGC-QHCPKHFHSA-N
XLogP6.00
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide
CID 1452073
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]thiadiazole-4-carboxamide
CID 3219383
N-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide
CID 3221828
N-[2-(benzylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(3-fluorophenyl)thiadiazole-4-carboxamide
CID 3222013
N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-pyridin-3-ylethyl]-N-phenylthiadiazole-4-carboxamide
CID 51552633
N-(4-chlorophenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide
CID 1445695
N-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide
CID 25410118
N-[(1R)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(3-methylphenyl)thiadiazole-4-carboxamide
CID 25410234
N-[(1R)-2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 51508354
N-[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 3221752
N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide
CID 3219226
N-[(1R)-2-(benzylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide
CID 51552663

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]thiadiazole-4-carboxamide?
The IUPAC name of N-(2,4-dichlorophenyl)-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]thiadiazole-4-carboxamide (CID 98111654) is N-(2,4-dichlorophenyl)-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]thiadiazole-4-carboxamide is Cc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(C(=O)c2csnn2)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-(2,4-dichlorophenyl)-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]thiadiazole-4-carboxamide?
The InChIKey is YUQCFXNENUPKGC-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H19Cl2FN4O2S/c1-15-2-6-17(7-3-15)23(24(33)29-13-16-4-9-19(28)10-5-16)32(25(34)21-14-35-31-30-21)22-11-8-18(26)12-20(22)27/h2-12,14,23H,13H2,1H3,(H,29,33)/t23-/m0/s1.
What are the key properties of N-(2,4-dichlorophenyl)-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]thiadiazole-4-carboxamide?
N-(2,4-dichlorophenyl)-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]thiadiazole-4-carboxamide has a molecular weight of 529.42 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 98111654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).