N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C27H37ClN4O4S2 — CID 44929690

IUPACN-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(OC)cc3s2)cc1.Cl
InChIInChI=1S/C27H36N4O4S2.ClH/c1-5-21-9-6-7-18-31(21)37(33,34)23-13-10-20(11-14-23)26(32)30(17-8-16-29(2)3)27-28-24-15-12-22(35-4)19-25(24)36-27;/h10-15,19,21H,5-9,16-18H2,1-4H3;1H
InChIKeyPLVAAXAWFNAPQK-UHFFFAOYSA-N
MW581.20 g/mol
LogP5.28
Rot. Bonds10

About N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44929690) has the molecular formula C27H37ClN4O4S2 and a molecular weight of 581.20 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44929690
Molecular FormulaC27H37ClN4O4S2
Molecular Weight581.20 g/mol
Exact Mass580.19
IUPAC NameN-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(OC)cc3s2)cc1.Cl
InChIInChI=1S/C27H36N4O4S2.ClH/c1-5-21-9-6-7-18-31(21)37(33,34)23-13-10-20(11-14-23)26(32)30(17-8-16-29(2)3)27-28-24-15-12-22(35-4)19-25(24)36-27;/h10-15,19,21H,5-9,16-18H2,1-4H3;1H
InChIKeyPLVAAXAWFNAPQK-UHFFFAOYSA-N
XLogP5.28
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.20
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43958506
N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 43958585
N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947258
N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43964115
N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44931333
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44924104
N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44930121
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 24892082
N-[2-(diethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43959258
N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 43963894
N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 24892586
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929661

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44929690) is N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(OC)cc3s2)cc1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is PLVAAXAWFNAPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S2.ClH/c1-5-21-9-6-7-18-31(21)37(33,34)23-13-10-20(11-14-23)26(32)30(17-8-16-29(2)3)27-28-24-15-12-22(35-4)19-25(24)36-27;/h10-15,19,21H,5-9,16-18H2,1-4H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 581.20 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44929690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).