4-(azepan-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C26H35ClN4O4S2 — CID 44923064

IUPAC4-(azepan-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCOc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)sc2c1.Cl
InChIInChI=1S/C26H34N4O4S2.ClH/c1-4-34-21-11-14-23-24(19-21)35-26(27-23)30(18-17-28(2)3)25(31)20-9-12-22(13-10-20)36(32,33)29-15-7-5-6-8-16-29;/h9-14,19H,4-8,15-18H2,1-3H3;1H
InChIKeyJDNQUUPEHMNIEZ-UHFFFAOYSA-N
MW567.18 g/mol
LogP4.89
Rot. Bonds9

About 4-(azepan-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-(azepan-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44923064) has the molecular formula C26H35ClN4O4S2 and a molecular weight of 567.18 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44923064
Molecular FormulaC26H35ClN4O4S2
Molecular Weight567.18 g/mol
Exact Mass566.18
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCOc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)sc2c1.Cl
InChIInChI=1S/C26H34N4O4S2.ClH/c1-4-34-21-11-14-23-24(19-21)35-26(27-23)30(18-17-28(2)3)25(31)20-9-12-22(13-10-20)36(32,33)29-15-7-5-6-8-16-29;/h9-14,19H,4-8,15-18H2,1-3H3;1H
InChIKeyJDNQUUPEHMNIEZ-UHFFFAOYSA-N
XLogP4.89
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.18
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 43959314
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43963541
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 44923337
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide
CID 43998968
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43958631
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 44947202
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 18576586
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 24892065
4-(azepan-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 24892606
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44929889
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44924039
4-(azepan-1-ylsulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43958872

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44923064) is 4-(azepan-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCOc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)sc2c1.Cl.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is JDNQUUPEHMNIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S2.ClH/c1-4-34-21-11-14-23-24(19-21)35-26(27-23)30(18-17-28(2)3)25(31)20-9-12-22(13-10-20)36(32,33)29-15-7-5-6-8-16-29;/h9-14,19H,4-8,15-18H2,1-3H3;1H.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
4-(azepan-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 567.18 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44923064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).