[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate

C21H22N2O4S — CID 7743934

IUPAC[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
SMILESCC1CCC(NC(=O)COC(=O)c2ccc(-c3nc4ccccc4s3)o2)CC1
InChIInChI=1S/C21H22N2O4S/c1-13-6-8-14(9-7-13)22-19(24)12-26-21(25)17-11-10-16(27-17)20-23-15-4-2-3-5-18(15)28-20/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,22,24)
InChIKeyVNMIIXTURUNLFL-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.41
Rot. Bonds5

About [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate

[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate (PubChem CID 7743934) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
PubChem CID7743934
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
SMILESCC1CCC(NC(=O)COC(=O)c2ccc(-c3nc4ccccc4s3)o2)CC1
InChIInChI=1S/C21H22N2O4S/c1-13-6-8-14(9-7-13)22-19(24)12-26-21(25)17-11-10-16(27-17)20-23-15-4-2-3-5-18(15)28-20/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,22,24)
InChIKeyVNMIIXTURUNLFL-UHFFFAOYSA-N
XLogP4.41
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate with MolForge

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Related Compounds

5-(1,3-benzothiazol-2-yl)-N-cyclopropylfuran-2-carboxamide
CID 9079985
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
CID 7743896
[2-(3-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
CID 7743974
methyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]piperidine-1-carboxylate
CID 71886107
cis-(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677630
5-(1,3-benzothiazol-2-yl)-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]furan-2-carboxamide
CID 46476694
5-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]furan-2-carboxamide
CID 9084323
5-(1,3-benzothiazol-2-yl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]furan-2-carboxamide
CID 56569015
5-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylpiperidin-1-yl)furan-2-carboxamide
CID 4877165
N-[2-(aminomethyl)cyclohexyl]-5-(1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 119611726
5-(1,3-benzothiazol-2-yl)-N,N-dimethylfuran-2-carboxamide
CID 47110700
methyl 3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]-methylamino]-2-methylpropanoate
CID 87017906

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate?
The IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate (CID 7743934) is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate.
What is the SMILES notation for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate?
The canonical SMILES for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate is CC1CCC(NC(=O)COC(=O)c2ccc(-c3nc4ccccc4s3)o2)CC1.
What is the InChIKey of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate?
The InChIKey is VNMIIXTURUNLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-13-6-8-14(9-7-13)22-19(24)12-26-21(25)17-11-10-16(27-17)20-23-15-4-2-3-5-18(15)28-20/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,22,24).
What are the key properties of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate?
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate is sourced from PubChem (CID 7743934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).