N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4,5-triethoxybenzamide;hydrochloride

C26H35Cl2N3O4S — CID 44926294

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4,5-triethoxybenzamide;hydrochloride
SMILESCCOc1cc(C(=O)N(CCN(CC)CC)c2nc3c(Cl)cccc3s2)cc(OCC)c1OCC.Cl
InChIInChI=1S/C26H34ClN3O4S.ClH/c1-6-29(7-2)14-15-30(26-28-23-19(27)12-11-13-22(23)35-26)25(31)18-16-20(32-8-3)24(34-10-5)21(17-18)33-9-4;/h11-13,16-17H,6-10,14-15H2,1-5H3;1H
InChIKeyYNUNBQDTLKVFRM-UHFFFAOYSA-N
MW556.56 g/mol
LogP6.56
Rot. Bonds13

About N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4,5-triethoxybenzamide;hydrochloride

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4,5-triethoxybenzamide;hydrochloride (PubChem CID 44926294) has the molecular formula C26H35Cl2N3O4S and a molecular weight of 556.56 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4,5-triethoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4,5-triethoxybenzamide;hydrochloride
PubChem CID44926294
Molecular FormulaC26H35Cl2N3O4S
Molecular Weight556.56 g/mol
Exact Mass555.17
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4,5-triethoxybenzamide;hydrochloride
SMILESCCOc1cc(C(=O)N(CCN(CC)CC)c2nc3c(Cl)cccc3s2)cc(OCC)c1OCC.Cl
InChIInChI=1S/C26H34ClN3O4S.ClH/c1-6-29(7-2)14-15-30(26-28-23-19(27)12-11-13-22(23)35-26)25(31)18-16-20(32-8-3)24(34-10-5)21(17-18)33-9-4;/h11-13,16-17H,6-10,14-15H2,1-5H3;1H
InChIKeyYNUNBQDTLKVFRM-UHFFFAOYSA-N
XLogP6.56
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926207
3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 41345670
4-benzoyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926222
3-butoxy-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43959863
4-acetyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41345519
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 43959764
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-diethoxybenzamide
CID 43961115
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride
CID 44930490
N-[2-(diethylamino)ethyl]-3,4,5-triethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925169
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-methylbenzamide
CID 7511707
5-chloro-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 41345533
4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959733

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4,5-triethoxybenzamide;hydrochloride?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4,5-triethoxybenzamide;hydrochloride (CID 44926294) is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4,5-triethoxybenzamide;hydrochloride.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4,5-triethoxybenzamide;hydrochloride?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4,5-triethoxybenzamide;hydrochloride is CCOc1cc(C(=O)N(CCN(CC)CC)c2nc3c(Cl)cccc3s2)cc(OCC)c1OCC.Cl.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4,5-triethoxybenzamide;hydrochloride?
The InChIKey is YNUNBQDTLKVFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O4S.ClH/c1-6-29(7-2)14-15-30(26-28-23-19(27)12-11-13-22(23)35-26)25(31)18-16-20(32-8-3)24(34-10-5)21(17-18)33-9-4;/h11-13,16-17H,6-10,14-15H2,1-5H3;1H.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4,5-triethoxybenzamide;hydrochloride?
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4,5-triethoxybenzamide;hydrochloride has a molecular weight of 556.56 g/mol, XLogP of 6.56, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4,5-triethoxybenzamide;hydrochloride is sourced from PubChem (CID 44926294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).