N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide

C20H28ClN3OS — CID 41345698

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide
SMILESCCN(CC)CCN(C(=O)C1CCCCC1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C20H28ClN3OS/c1-3-23(4-2)13-14-24(19(25)15-9-6-5-7-10-15)20-22-18-16(21)11-8-12-17(18)26-20/h8,11-12,15H,3-7,9-10,13-14H2,1-2H3
InChIKeyYREKCUBLBYPSEJ-UHFFFAOYSA-N
MW393.98 g/mol
LogP5.20
Rot. Bonds7

About N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide (PubChem CID 41345698) has the molecular formula C20H28ClN3OS and a molecular weight of 393.98 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide
PubChem CID41345698
Molecular FormulaC20H28ClN3OS
Molecular Weight393.98 g/mol
Exact Mass393.16
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide
SMILESCCN(CC)CCN(C(=O)C1CCCCC1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C20H28ClN3OS/c1-3-23(4-2)13-14-24(19(25)15-9-6-5-7-10-15)20-22-18-16(21)11-8-12-17(18)26-20/h8,11-12,15H,3-7,9-10,13-14H2,1-2H3
InChIKeyYREKCUBLBYPSEJ-UHFFFAOYSA-N
XLogP5.20
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.98
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]cyclopentanecarboxamide
CID 43964658
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide;hydrochloride
CID 44938736
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-methylbenzamide
CID 7511707
3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 41345670
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)cyclopropanecarboxamide
CID 30868374
3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926207
4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926240
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide;hydrochloride
CID 44928795
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 44926235
4-benzoyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926222
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 43962376
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 43961041

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide (CID 41345698) is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide is CCN(CC)CCN(C(=O)C1CCCCC1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide?
The InChIKey is YREKCUBLBYPSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3OS/c1-3-23(4-2)13-14-24(19(25)15-9-6-5-7-10-15)20-22-18-16(21)11-8-12-17(18)26-20/h8,11-12,15H,3-7,9-10,13-14H2,1-2H3.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide has a molecular weight of 393.98 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 41345698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).