N-(6-ethyl-1,3-benzothiazol-2-yl)-N-[(2-methyl-3-pyridinyl)methyl]cyclohexanecarboxamide

C23H27N3OS — CID 162380099

IUPACN-(6-ethyl-1,3-benzothiazol-2-yl)-N-[(2-methyl-3-pyridinyl)methyl]cyclohexanecarboxamide
SMILESCCc1ccc2nc(N(Cc3cccnc3C)C(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C23H27N3OS/c1-3-17-11-12-20-21(14-17)28-23(25-20)26(15-19-10-7-13-24-16(19)2)22(27)18-8-5-4-6-9-18/h7,10-14,18H,3-6,8-9,15H2,1-2H3
InChIKeyMKCFJESXVSTRHC-UHFFFAOYSA-N
MW393.56 g/mol
LogP5.68
Rot. Bonds5

About N-(6-ethyl-1,3-benzothiazol-2-yl)-N-[(2-methyl-3-pyridinyl)methyl]cyclohexanecarboxamide

N-(6-ethyl-1,3-benzothiazol-2-yl)-N-[(2-methyl-3-pyridinyl)methyl]cyclohexanecarboxamide (PubChem CID 162380099) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is N-(6-ethyl-1,3-benzothiazol-2-yl)-N-[(2-methyl-3-pyridinyl)methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(6-ethyl-1,3-benzothiazol-2-yl)-N-[(2-methyl-3-pyridinyl)methyl]cyclohexanecarboxamide
PubChem CID162380099
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC NameN-(6-ethyl-1,3-benzothiazol-2-yl)-N-[(2-methyl-3-pyridinyl)methyl]cyclohexanecarboxamide
SMILESCCc1ccc2nc(N(Cc3cccnc3C)C(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C23H27N3OS/c1-3-17-11-12-20-21(14-17)28-23(25-20)26(15-19-10-7-13-24-16(19)2)22(27)18-8-5-4-6-9-18/h7,10-14,18H,3-6,8-9,15H2,1-2H3
InChIKeyMKCFJESXVSTRHC-UHFFFAOYSA-N
XLogP5.68
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
CID 43965989
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)cyclohexanecarboxamide
CID 43997021
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide
CID 18582243
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 43968066
1-(benzenesulfonyl)-N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862579
1-(benzenesulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 16862626
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 43967725
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
CID 43966229
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide
CID 44949115
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 162380155
N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862580
N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16827933

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-N-[(2-methyl-3-pyridinyl)methyl]cyclohexanecarboxamide?
The IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-N-[(2-methyl-3-pyridinyl)methyl]cyclohexanecarboxamide (CID 162380099) is N-(6-ethyl-1,3-benzothiazol-2-yl)-N-[(2-methyl-3-pyridinyl)methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-(6-ethyl-1,3-benzothiazol-2-yl)-N-[(2-methyl-3-pyridinyl)methyl]cyclohexanecarboxamide?
The canonical SMILES for N-(6-ethyl-1,3-benzothiazol-2-yl)-N-[(2-methyl-3-pyridinyl)methyl]cyclohexanecarboxamide is CCc1ccc2nc(N(Cc3cccnc3C)C(=O)C3CCCCC3)sc2c1.
What is the InChIKey of N-(6-ethyl-1,3-benzothiazol-2-yl)-N-[(2-methyl-3-pyridinyl)methyl]cyclohexanecarboxamide?
The InChIKey is MKCFJESXVSTRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-3-17-11-12-20-21(14-17)28-23(25-20)26(15-19-10-7-13-24-16(19)2)22(27)18-8-5-4-6-9-18/h7,10-14,18H,3-6,8-9,15H2,1-2H3.
What are the key properties of N-(6-ethyl-1,3-benzothiazol-2-yl)-N-[(2-methyl-3-pyridinyl)methyl]cyclohexanecarboxamide?
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-[(2-methyl-3-pyridinyl)methyl]cyclohexanecarboxamide has a molecular weight of 393.56 g/mol, XLogP of 5.68, 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-[(2-methyl-3-pyridinyl)methyl]cyclohexanecarboxamide is sourced from PubChem (CID 162380099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).