N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride

C25H31ClN4O5S2 — CID 24892085

IUPACN-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIInChI=1S/C25H30N4O5S2.ClH/c1-27(2)11-6-14-29(25-26-20-15-21-22(34-17-33-21)16-23(20)35-25)24(30)18-7-9-19(10-8-18)36(31,32)28-12-4-3-5-13-28;/h7-10,15-16H,3-6,11-14,17H2,1-2H3;1H
InChIKeyDUUNSNZTGZJHKC-UHFFFAOYSA-N
MW567.13 g/mol
LogP4.22
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride (PubChem CID 24892085) has the molecular formula C25H31ClN4O5S2 and a molecular weight of 567.13 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
PubChem CID24892085
Molecular FormulaC25H31ClN4O5S2
Molecular Weight567.13 g/mol
Exact Mass566.14
IUPAC NameN-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIInChI=1S/C25H30N4O5S2.ClH/c1-27(2)11-6-14-29(25-26-20-15-21-22(34-17-33-21)16-23(20)35-25)24(30)18-7-9-19(10-8-18)36(31,32)28-12-4-3-5-13-28;/h7-10,15-16H,3-6,11-14,17H2,1-2H3;1H
InChIKeyDUUNSNZTGZJHKC-UHFFFAOYSA-N
XLogP4.22
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.13
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-[3-(dimethylamino)propyl]benzamide chloride
CID 53352963
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43963983
N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-morpholin-4-ylsulfonylbenzamide chloride
CID 53352895
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
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44930775
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-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-piperidin-1-ylsulfonylbenzamide
CID 41027051
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide chloride
CID 53352880
4-(azepan-1-ylsulfonyl)-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide;hydrochloride
CID 44926455

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride (CID 24892085) is N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride is CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2cc3c(cc2s1)OCO3.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride?
The InChIKey is DUUNSNZTGZJHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S2.ClH/c1-27(2)11-6-14-29(25-26-20-15-21-22(34-17-33-21)16-23(20)35-25)24(30)18-7-9-19(10-8-18)36(31,32)28-12-4-3-5-13-28;/h7-10,15-16H,3-6,11-14,17H2,1-2H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride has a molecular weight of 567.13 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 24892085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).