3-(2-chlorophenyl)-N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide

C21H22ClN5O3S2 — CID 22583708

IUPAC3-(2-chlorophenyl)-N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1
InChIInChI=1S/C21H22ClN5O3S2/c1-12-17(18(27-30-12)14-9-5-6-10-15(14)22)19(29)24-20-25-26-21(32-20)31-11-16(28)23-13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,23,28)(H,24,25,29)
InChIKeyHOCYDGIYBPKRLU-UHFFFAOYSA-N
MW492.03 g/mol
LogP4.95
Rot. Bonds7

About 3-(2-chlorophenyl)-N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 22583708) has the molecular formula C21H22ClN5O3S2 and a molecular weight of 492.03 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID22583708
Molecular FormulaC21H22ClN5O3S2
Molecular Weight492.03 g/mol
Exact Mass491.09
IUPAC Name3-(2-chlorophenyl)-N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1
InChIInChI=1S/C21H22ClN5O3S2/c1-12-17(18(27-30-12)14-9-5-6-10-15(14)22)19(29)24-20-25-26-21(32-20)31-11-16(28)23-13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,23,28)(H,24,25,29)
InChIKeyHOCYDGIYBPKRLU-UHFFFAOYSA-N
XLogP4.95
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.03
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide (CID 22583708) is 3-(2-chlorophenyl)-N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is HOCYDGIYBPKRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3S2/c1-12-17(18(27-30-12)14-9-5-6-10-15(14)22)19(29)24-20-25-26-21(32-20)31-11-16(28)23-13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,23,28)(H,24,25,29).
What are the key properties of 3-(2-chlorophenyl)-N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 492.03 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 22583708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).