N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide

C20H23ClN4O2S — CID 3219478

IUPACN-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide
SMILESC=CCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN4O2S/c1-2-12-25(20(27)17-13-28-24-23-17)18(14-8-10-15(21)11-9-14)19(26)22-16-6-4-3-5-7-16/h2,8-11,13,16,18H,1,3-7,12H2,(H,22,26)
InChIKeyIHSYHSYXSLQGSS-UHFFFAOYSA-N
MW418.95 g/mol
LogP4.01
Rot. Bonds7

About N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide

N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide (PubChem CID 3219478) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide
PubChem CID3219478
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC NameN-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide
SMILESC=CCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN4O2S/c1-2-12-25(20(27)17-13-28-24-23-17)18(14-8-10-15(21)11-9-14)19(26)22-16-6-4-3-5-7-16/h2,8-11,13,16,18H,1,3-7,12H2,(H,22,26)
InChIKeyIHSYHSYXSLQGSS-UHFFFAOYSA-N
XLogP4.01
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1,2,3]Thiadiazole-4-carboxylic acid (tert-butylcarbamoyl-p-tolyl-methyl)-cyclopropyl-amide
CID 3219449
[1,2,3]Thiadiazole-4-carboxylic acid [cyclopentylcarbamoyl-(2-fluoro-phenyl)-methyl]-cyclopropyl-amide
CID 3222363
[1,2,3]Thiadiazole-4-carboxylic acid allyl-[(4-chloro-phenyl)-cyclopentylcarbamoyl-methyl]-amide
CID 3219477
[1,2,3]Thiadiazole-4-carboxylic acid (benzylcarbamoyl-methyl)-(2-chloro-benzyl)-amide
CID 1445672
[1,2,3]Thiadiazole-4-carboxylic acid [cyclopentylcarbamoyl-(4-fluoro-phenyl)-methyl]-phenyl-amide
CID 3219165
[1,2,3]Thiadiazole-4-carboxylic acid [cyclopentylcarbamoyl-(4-fluoro-phenyl)-methyl]-(3-methyl-butyl)-amide
CID 3219341
[1,2,3]Thiadiazole-4-carboxylic acid (5-chloro-2-methyl-phenyl)-cyclopentylcarbamoylmethyl-amide
CID 3222122
[1,2,3]Thiadiazole-4-carboxylic acid benzyl-[cyclopentylcarbamoyl-(4-fluoro-phenyl)-methyl]-amide
CID 3222171
N-[2-(cyclohexylamino)-2-oxoethyl]-N-[2-(2-methylphenyl)ethyl]thiadiazole-4-carboxamide
CID 3222295
[1,2,3]Thiadiazole-4-carboxylic acid [cyclohexylcarbamoyl-(4-isopropyl-phenyl)-methyl]-cyclopropyl-amide
CID 3222380
[1,2,3]Thiadiazole-4-carboxylic acid [cyclohexylcarbamoyl-(2-fluoro-phenyl)-methyl]-cyclopentyl-amide
CID 3222432
[1,2,3]Thiadiazole-4-carboxylic acid allyl-[benzylcarbamoyl-(2-fluoro-phenyl)-methyl]-amide
CID 3222519

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide (CID 3219478) is N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide is C=CCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide?
The InChIKey is IHSYHSYXSLQGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-2-12-25(20(27)17-13-28-24-23-17)18(14-8-10-15(21)11-9-14)19(26)22-16-6-4-3-5-7-16/h2,8-11,13,16,18H,1,3-7,12H2,(H,22,26).
What are the key properties of N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide?
N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide has a molecular weight of 418.95 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide is sourced from PubChem (CID 3219478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).