N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide;hydrochloride

C21H31Cl2N3O2S — CID 44938736

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)C1CCCCC1)c1nc2c(OC)ccc(Cl)c2s1.Cl
InChIInChI=1S/C21H30ClN3O2S.ClH/c1-4-24(5-2)13-14-25(20(26)15-9-7-6-8-10-15)21-23-18-17(27-3)12-11-16(22)19(18)28-21;/h11-12,15H,4-10,13-14H2,1-3H3;1H
InChIKeyFDIGPWJEGQFPKC-UHFFFAOYSA-N
MW460.47 g/mol
LogP5.64
Rot. Bonds8

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide;hydrochloride

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide;hydrochloride (PubChem CID 44938736) has the molecular formula C21H31Cl2N3O2S and a molecular weight of 460.47 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide;hydrochloride.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide;hydrochloride
PubChem CID44938736
Molecular FormulaC21H31Cl2N3O2S
Molecular Weight460.47 g/mol
Exact Mass459.15
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)C1CCCCC1)c1nc2c(OC)ccc(Cl)c2s1.Cl
InChIInChI=1S/C21H30ClN3O2S.ClH/c1-4-24(5-2)13-14-25(20(26)15-9-7-6-8-10-15)21-23-18-17(27-3)12-11-16(22)19(18)28-21;/h11-12,15H,4-10,13-14H2,1-3H3;1H
InChIKeyFDIGPWJEGQFPKC-UHFFFAOYSA-N
XLogP5.64
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]cyclobutanecarboxamide
CID 43962623
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide
CID 41345698
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
CID 41076398
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 43961040
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-[2-(diethylamino)ethyl]acetamide;hydrochloride
CID 44919550
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
CID 43995106
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 43994975
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride
CID 44938813
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 43962637
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylbenzamide
CID 41076274

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide;hydrochloride?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide;hydrochloride (CID 44938736) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide;hydrochloride.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide;hydrochloride?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide;hydrochloride is CCN(CC)CCN(C(=O)C1CCCCC1)c1nc2c(OC)ccc(Cl)c2s1.Cl.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide;hydrochloride?
The InChIKey is FDIGPWJEGQFPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O2S.ClH/c1-4-24(5-2)13-14-25(20(26)15-9-7-6-8-10-15)21-23-18-17(27-3)12-11-16(22)19(18)28-21;/h11-12,15H,4-10,13-14H2,1-3H3;1H.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide;hydrochloride?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide;hydrochloride has a molecular weight of 460.47 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide;hydrochloride is sourced from PubChem (CID 44938736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).