N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide

C21H24N2O4S — CID 44949384

IUPACN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide
SMILESCOc1ccc(OC)c2sc(N(Cc3ccco3)C(=O)C3CCCCC3)nc12
InChIInChI=1S/C21H24N2O4S/c1-25-16-10-11-17(26-2)19-18(16)22-21(28-19)23(13-15-9-6-12-27-15)20(24)14-7-4-3-5-8-14/h6,9-12,14H,3-5,7-8,13H2,1-2H3
InChIKeyJBIRVQPFEUKFHT-UHFFFAOYSA-N
MW400.50 g/mol
LogP5.02
Rot. Bonds6

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide (PubChem CID 44949384) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide
PubChem CID44949384
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide
SMILESCOc1ccc(OC)c2sc(N(Cc3ccco3)C(=O)C3CCCCC3)nc12
InChIInChI=1S/C21H24N2O4S/c1-25-16-10-11-17(26-2)19-18(16)22-21(28-19)23(13-15-9-6-12-27-15)20(24)14-7-4-3-5-8-14/h6,9-12,14H,3-5,7-8,13H2,1-2H3
InChIKeyJBIRVQPFEUKFHT-UHFFFAOYSA-N
XLogP5.02
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-methylpropanamide
CID 30710783
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)butanamide
CID 30710825
2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)thiophene-3-carboxamide
CID 30710745
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide
CID 44949322
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,4,5-trimethoxybenzamide
CID 30710635
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide
CID 30710938
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide
CID 30710585
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-(furan-2-ylmethyl)benzamide
CID 44949586
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide
CID 30708667
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-naphthalen-1-ylacetamide
CID 30710822
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
CID 43995106
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide
CID 44949115

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide?
The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide (CID 44949384) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide.
What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide?
The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide is COc1ccc(OC)c2sc(N(Cc3ccco3)C(=O)C3CCCCC3)nc12.
What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide?
The InChIKey is JBIRVQPFEUKFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-25-16-10-11-17(26-2)19-18(16)22-21(28-19)23(13-15-9-6-12-27-15)20(24)14-7-4-3-5-8-14/h6,9-12,14H,3-5,7-8,13H2,1-2H3.
What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide?
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide has a molecular weight of 400.50 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide is sourced from PubChem (CID 44949384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).