2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride

C17H25ClN4O3S — CID 119530404

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride
SMILESCCCN(C(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)C1CCNC1.Cl
InChIInChI=1S/C17H24N4O3S.ClH/c1-3-10-21(13-8-9-18-11-13)16(22)12-20(2)17-14-6-4-5-7-15(14)25(23,24)19-17;/h4-7,13,18H,3,8-12H2,1-2H3;1H
InChIKeyMXEZXULNUZWTHL-UHFFFAOYSA-N
MW400.93 g/mol
LogP1.09
Rot. Bonds5

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride (PubChem CID 119530404) has the molecular formula C17H25ClN4O3S and a molecular weight of 400.93 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride
PubChem CID119530404
Molecular FormulaC17H25ClN4O3S
Molecular Weight400.93 g/mol
Exact Mass400.13
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride
SMILESCCCN(C(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)C1CCNC1.Cl
InChIInChI=1S/C17H24N4O3S.ClH/c1-3-10-21(13-8-9-18-11-13)16(22)12-20(2)17-14-6-4-5-7-15(14)25(23,24)19-17;/h4-7,13,18H,3,8-12H2,1-2H3;1H
InChIKeyMXEZXULNUZWTHL-UHFFFAOYSA-N
XLogP1.09
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 119552915
1,1-dioxo-N-propyl-N-pyrrolidin-3-yl-1,2-benzothiazol-3-amine
CID 63304311
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-piperidin-4-ylbutanamide;hydrochloride
CID 119443268
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(3-methylpiperidin-4-yl)acetamide
CID 120557109
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 32917313
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide
CID 51160041
2-phenyl-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119532603
1-(4-aminopiperidin-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride
CID 119373569
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride
CID 119455932
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propyl-N-pyrrolidin-3-ylpropanamide
CID 137163145
2-phenyl-N-propyl-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 120607586
3-(2-methylphenyl)-N-propyl-N-pyrrolidin-3-ylpropanamide
CID 62367590

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride (CID 119530404) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride is CCCN(C(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)C1CCNC1.Cl.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride?
The InChIKey is MXEZXULNUZWTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S.ClH/c1-3-10-21(13-8-9-18-11-13)16(22)12-20(2)17-14-6-4-5-7-15(14)25(23,24)19-17;/h4-7,13,18H,3,8-12H2,1-2H3;1H.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride has a molecular weight of 400.93 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride is sourced from PubChem (CID 119530404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).