N-[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide

C25H22N4O2S — CID 1452073

IUPACN-[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide
SMILESCc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22N4O2S/c1-18-12-14-21(15-13-18)29(25(31)22-17-32-28-27-22)23(20-10-6-3-7-11-20)24(30)26-16-19-8-4-2-5-9-19/h2-15,17,23H,16H2,1H3,(H,26,30)/t23-/m0/s1
InChIKeyJRQWFWQRFPOLPL-QHCPKHFHSA-N
MW442.54 g/mol
LogP4.55
Rot. Bonds7

About N-[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide

N-[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide (PubChem CID 1452073) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide
PubChem CID1452073
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC NameN-[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide
SMILESCc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22N4O2S/c1-18-12-14-21(15-13-18)29(25(31)22-17-32-28-27-22)23(20-10-6-3-7-11-20)24(30)26-16-19-8-4-2-5-9-19/h2-15,17,23H,16H2,1H3,(H,26,30)/t23-/m0/s1
InChIKeyJRQWFWQRFPOLPL-QHCPKHFHSA-N
XLogP4.55
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-2-(benzylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide
CID 51552663
N-[(1S)-2-(benzylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide
CID 51552664
N-[(1R)-2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl]-N-phenylthiadiazole-4-carboxamide
CID 51552695
N-[(1R)-2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 51508354
N-[2-(benzylamino)-1-(3-methylthiophen-2-yl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
CID 24792303
N-[2-(benzylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(3-fluorophenyl)thiadiazole-4-carboxamide
CID 3222013
N-[(1S)-2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)thiadiazole-4-carboxamide
CID 1452336
N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide
CID 3219226
N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-pyridin-3-ylethyl]-N-phenylthiadiazole-4-carboxamide
CID 51552633
N-[(1S)-2-(benzylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 51552912
N-[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 3221752
N-[(1R)-2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
CID 7434827

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide?
The IUPAC name of N-[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide (CID 1452073) is N-[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide?
The canonical SMILES for N-[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide is Cc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NCc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide?
The InChIKey is JRQWFWQRFPOLPL-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-18-12-14-21(15-13-18)29(25(31)22-17-32-28-27-22)23(20-10-6-3-7-11-20)24(30)26-16-19-8-4-2-5-9-19/h2-15,17,23H,16H2,1H3,(H,26,30)/t23-/m0/s1.
What are the key properties of N-[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide?
N-[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide is sourced from PubChem (CID 1452073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).