N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide

C22H25N3O3S — CID 43966229

IUPACN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
SMILESCOc1cc2nc(N(Cc3cccnc3)C(=O)C3CCCCC3)sc2cc1OC
InChIInChI=1S/C22H25N3O3S/c1-27-18-11-17-20(12-19(18)28-2)29-22(24-17)25(14-15-7-6-10-23-13-15)21(26)16-8-4-3-5-9-16/h6-7,10-13,16H,3-5,8-9,14H2,1-2H3
InChIKeyQEOLZHNSJWIROI-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.82
Rot. Bonds6

About N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide (PubChem CID 43966229) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
PubChem CID43966229
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
SMILESCOc1cc2nc(N(Cc3cccnc3)C(=O)C3CCCCC3)sc2cc1OC
InChIInChI=1S/C22H25N3O3S/c1-27-18-11-17-20(12-19(18)28-2)29-22(24-17)25(14-15-7-6-10-23-13-15)21(26)16-8-4-3-5-9-16/h6-7,10-13,16H,3-5,8-9,14H2,1-2H3
InChIKeyQEOLZHNSJWIROI-UHFFFAOYSA-N
XLogP4.82
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 43968066
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
CID 43965989
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
CID 43995106
2-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995614
4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966254
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 43967725
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 43967888
4-(azepan-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966227
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 43966915
4-cyano-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966222
3-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 40995651
5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 43966242

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide?
The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide (CID 43966229) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide.
What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide?
The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide is COc1cc2nc(N(Cc3cccnc3)C(=O)C3CCCCC3)sc2cc1OC.
What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide?
The InChIKey is QEOLZHNSJWIROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-27-18-11-17-20(12-19(18)28-2)29-22(24-17)25(14-15-7-6-10-23-13-15)21(26)16-8-4-3-5-9-16/h6-7,10-13,16H,3-5,8-9,14H2,1-2H3.
What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide?
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide has a molecular weight of 411.53 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide is sourced from PubChem (CID 43966229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).