N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfanylbenzamide;hydrochloride

C21H25Cl2N3OS2 — CID 44931927

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfanylbenzamide;hydrochloride
SMILESCCSc1cccc(C(=O)N(CCCN(C)C)c2nc3ccc(Cl)cc3s2)c1.Cl
InChIInChI=1S/C21H24ClN3OS2.ClH/c1-4-27-17-8-5-7-15(13-17)20(26)25(12-6-11-24(2)3)21-23-18-10-9-16(22)14-19(18)28-21;/h5,7-10,13-14H,4,6,11-12H2,1-3H3;1H
InChIKeyVSVZIZZPNOWBPA-UHFFFAOYSA-N
MW470.49 g/mol
LogP6.08
Rot. Bonds8

About N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfanylbenzamide;hydrochloride

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfanylbenzamide;hydrochloride (PubChem CID 44931927) has the molecular formula C21H25Cl2N3OS2 and a molecular weight of 470.49 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfanylbenzamide;hydrochloride
PubChem CID44931927
Molecular FormulaC21H25Cl2N3OS2
Molecular Weight470.49 g/mol
Exact Mass469.08
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfanylbenzamide;hydrochloride
SMILESCCSc1cccc(C(=O)N(CCCN(C)C)c2nc3ccc(Cl)cc3s2)c1.Cl
InChIInChI=1S/C21H24ClN3OS2.ClH/c1-4-27-17-8-5-7-15(13-17)20(26)25(12-6-11-24(2)3)21-23-18-10-9-16(22)14-19(18)28-21;/h5,7-10,13-14H,4,6,11-12H2,1-3H3;1H
InChIKeyVSVZIZZPNOWBPA-UHFFFAOYSA-N
XLogP6.08
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-ethylsulfanylbenzamide;hydrochloride
CID 44931931
N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 41045359
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]naphthalene-2-carboxamide;hydrochloride
CID 44929934
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]naphthalene-2-carboxamide
CID 43963640
3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43963629
N-(1,3-benzothiazol-2-yl)-3-chloro-N-[3-(dimethylamino)propyl]benzamide
CID 7577445
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]quinoxaline-6-carboxamide
CID 43964958
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride
CID 44929912
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methoxybenzamide
CID 7512181
N-(6-chloro-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 16799056
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-6-carboxamide
CID 16799066
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 7512171

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfanylbenzamide;hydrochloride (CID 44931927) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfanylbenzamide;hydrochloride is CCSc1cccc(C(=O)N(CCCN(C)C)c2nc3ccc(Cl)cc3s2)c1.Cl.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfanylbenzamide;hydrochloride?
The InChIKey is VSVZIZZPNOWBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3OS2.ClH/c1-4-27-17-8-5-7-15(13-17)20(26)25(12-6-11-24(2)3)21-23-18-10-9-16(22)14-19(18)28-21;/h5,7-10,13-14H,4,6,11-12H2,1-3H3;1H.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfanylbenzamide;hydrochloride?
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfanylbenzamide;hydrochloride has a molecular weight of 470.49 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 44931927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).