N-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide

C21H26N4O2S — CID 1467718

IUPACN-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide
SMILESCc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2csnn2)C2CC2)cc1
InChIInChI=1S/C21H26N4O2S/c1-14-7-9-15(10-8-14)19(20(26)22-16-5-3-2-4-6-16)25(17-11-12-17)21(27)18-13-28-24-23-18/h7-10,13,16-17,19H,2-6,11-12H2,1H3,(H,22,26)/t19-/m0/s1
InChIKeyWPEFRXDTJUANAO-IBGZPJMESA-N
MW398.53 g/mol
LogP3.64
Rot. Bonds6

About N-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide

N-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide (PubChem CID 1467718) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide
PubChem CID1467718
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC NameN-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide
SMILESCc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2csnn2)C2CC2)cc1
InChIInChI=1S/C21H26N4O2S/c1-14-7-9-15(10-8-14)19(20(26)22-16-5-3-2-4-6-16)25(17-11-12-17)21(27)18-13-28-24-23-18/h7-10,13,16-17,19H,2-6,11-12H2,1H3,(H,22,26)/t19-/m0/s1
InChIKeyWPEFRXDTJUANAO-IBGZPJMESA-N
XLogP3.64
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide
CID 3219469
N-cyclopropyl-N-[(1S)-2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]thiadiazole-4-carboxamide
CID 7412199
N-cyclopropyl-N-[(1R)-1-(4-methylphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]thiadiazole-4-carboxamide
CID 7434990
N-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide
CID 3222363
N-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide
CID 7435010
N-[(1R)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylfuran-2-carboxamide
CID 1441726
N-[(2R)-butan-2-yl]-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiadiazole-4-carboxamide
CID 7435130
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(2,4,6-trimethylphenyl)thiadiazole-4-carboxamide
CID 1467656
N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(2,4,6-trimethylphenyl)thiadiazole-4-carboxamide
CID 3219361
N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-methylphenyl)thiadiazole-4-carboxamide
CID 3219206
N-[(1S)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide
CID 7098268
N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropyl-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 3231439

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide?
The IUPAC name of N-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide (CID 1467718) is N-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide?
The canonical SMILES for N-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide is Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2csnn2)C2CC2)cc1.
What is the InChIKey of N-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide?
The InChIKey is WPEFRXDTJUANAO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-14-7-9-15(10-8-14)19(20(26)22-16-5-3-2-4-6-16)25(17-11-12-17)21(27)18-13-28-24-23-18/h7-10,13,16-17,19H,2-6,11-12H2,1H3,(H,22,26)/t19-/m0/s1.
What are the key properties of N-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide?
N-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide has a molecular weight of 398.53 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide is sourced from PubChem (CID 1467718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).