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

C22H25N3OS — CID 43965989

IUPACN-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
SMILESCCc1ccc2nc(N(Cc3cccnc3)C(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C22H25N3OS/c1-2-16-10-11-19-20(13-16)27-22(24-19)25(15-17-7-6-12-23-14-17)21(26)18-8-4-3-5-9-18/h6-7,10-14,18H,2-5,8-9,15H2,1H3
InChIKeyXLQQDCWQEHCMRP-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.37
Rot. Bonds5

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

N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide (PubChem CID 43965989) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
PubChem CID43965989
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC NameN-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
SMILESCCc1ccc2nc(N(Cc3cccnc3)C(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C22H25N3OS/c1-2-16-10-11-19-20(13-16)27-22(24-19)25(15-17-7-6-12-23-14-17)21(26)18-8-4-3-5-9-18/h6-7,10-14,18H,2-5,8-9,15H2,1H3
InChIKeyXLQQDCWQEHCMRP-UHFFFAOYSA-N
XLogP5.37
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 43968066
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 43967725
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-[(2-methyl-3-pyridinyl)methyl]cyclohexanecarboxamide
CID 162380099
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
CID 43966229
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 162380155
1-(benzenesulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 16862626
2,5-dichloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide
CID 40983272
N-(6-ethyl-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide
CID 43965999
N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16827933
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 43966915
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-naphthalen-2-yl-N-(pyridin-3-ylmethyl)acetamide
CID 16849709
N-(6-ethyl-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide
CID 40694320

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide?
The IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide (CID 43965989) is N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide.
What is the SMILES notation for N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide?
The canonical SMILES for N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide is CCc1ccc2nc(N(Cc3cccnc3)C(=O)C3CCCCC3)sc2c1.
What is the InChIKey of N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide?
The InChIKey is XLQQDCWQEHCMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-2-16-10-11-19-20(13-16)27-22(24-19)25(15-17-7-6-12-23-14-17)21(26)18-8-4-3-5-9-18/h6-7,10-14,18H,2-5,8-9,15H2,1H3.
What are the key properties of N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide?
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide has a molecular weight of 379.53 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide is sourced from PubChem (CID 43965989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).