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

C20H20ClN3OS — CID 7163153

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
SMILESO=C(C1CCCCC1)N(Cc1cccnc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C20H20ClN3OS/c21-16-8-9-17-18(11-16)26-20(23-17)24(13-14-5-4-10-22-12-14)19(25)15-6-2-1-3-7-15/h4-5,8-12,15H,1-3,6-7,13H2
InChIKeySYJICAYMLDAVHE-UHFFFAOYSA-N
MW385.92 g/mol
LogP5.46
Rot. Bonds4

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

N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide (PubChem CID 7163153) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
PubChem CID7163153
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
SMILESO=C(C1CCCCC1)N(Cc1cccnc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C20H20ClN3OS/c21-16-8-9-17-18(11-16)26-20(23-17)24(13-14-5-4-10-22-12-14)19(25)15-6-2-1-3-7-15/h4-5,8-12,15H,1-3,6-7,13H2
InChIKeySYJICAYMLDAVHE-UHFFFAOYSA-N
XLogP5.46
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.92
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide (CID 7163153) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide is O=C(C1CCCCC1)N(Cc1cccnc1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide?
The InChIKey is SYJICAYMLDAVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c21-16-8-9-17-18(11-16)26-20(23-17)24(13-14-5-4-10-22-12-14)19(25)15-6-2-1-3-7-15/h4-5,8-12,15H,1-3,6-7,13H2.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide has a molecular weight of 385.92 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide is sourced from PubChem (CID 7163153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).