N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide

C22H25N3OS — CID 18582226

IUPACN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide
SMILESCc1ccc2sc(N(Cc3ccccn3)C(=O)C3CCCCC3)nc2c1C
InChIInChI=1S/C22H25N3OS/c1-15-11-12-19-20(16(15)2)24-22(27-19)25(14-18-10-6-7-13-23-18)21(26)17-8-4-3-5-9-17/h6-7,10-13,17H,3-5,8-9,14H2,1-2H3
InChIKeyHOIBZZFGOGIMIU-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.42
Rot. Bonds4

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide (PubChem CID 18582226) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide
PubChem CID18582226
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide
SMILESCc1ccc2sc(N(Cc3ccccn3)C(=O)C3CCCCC3)nc2c1C
InChIInChI=1S/C22H25N3OS/c1-15-11-12-19-20(16(15)2)24-22(27-19)25(14-18-10-6-7-13-23-18)21(26)17-8-4-3-5-9-17/h6-7,10-13,17H,3-5,8-9,14H2,1-2H3
InChIKeyHOIBZZFGOGIMIU-UHFFFAOYSA-N
XLogP5.42
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide (CID 18582226) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide is Cc1ccc2sc(N(Cc3ccccn3)C(=O)C3CCCCC3)nc2c1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide?
The InChIKey is HOIBZZFGOGIMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-15-11-12-19-20(16(15)2)24-22(27-19)25(14-18-10-6-7-13-23-18)21(26)17-8-4-3-5-9-17/h6-7,10-13,17H,3-5,8-9,14H2,1-2H3.
What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide?
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide has a molecular weight of 379.53 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide is sourced from PubChem (CID 18582226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).