4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride

C17H25ClN4O3S — CID 119552915

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride
SMILESCN(CCCC(=O)N(C)C1CCNC1)C1=NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C17H24N4O3S.ClH/c1-20(11-5-8-16(22)21(2)13-9-10-18-12-13)17-14-6-3-4-7-15(14)25(23,24)19-17;/h3-4,6-7,13,18H,5,8-12H2,1-2H3;1H
InChIKeyWWCKNFMTZCXAQT-UHFFFAOYSA-N
MW400.93 g/mol
LogP1.09
Rot. Bonds5

About 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride (PubChem CID 119552915) has the molecular formula C17H25ClN4O3S and a molecular weight of 400.93 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride
PubChem CID119552915
Molecular FormulaC17H25ClN4O3S
Molecular Weight400.93 g/mol
Exact Mass400.13
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride
SMILESCN(CCCC(=O)N(C)C1CCNC1)C1=NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C17H24N4O3S.ClH/c1-20(11-5-8-16(22)21(2)13-9-10-18-12-13)17-14-6-3-4-7-15(14)25(23,24)19-17;/h3-4,6-7,13,18H,5,8-12H2,1-2H3;1H
InChIKeyWWCKNFMTZCXAQT-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-piperidin-4-ylbutanamide;hydrochloride
CID 119443268
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119530404
1,1-dioxo-N-propyl-N-pyrrolidin-3-yl-1,2-benzothiazol-3-amine
CID 63304311
1-(4-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one
CID 119375369
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-(3-methylpiperidin-4-yl)acetamide
CID 120557109
1-[2-(aminomethyl)piperidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one
CID 119468384
4-(2-ethoxyphenoxy)-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 119554526
(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-3-methylbutanoic acid
CID 119369208
(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-4-methylpentanoic acid
CID 119364286
4-(dipropylamino)-N-methyl-N-pyrrolidin-3-ylbutanamide;dihydrochloride
CID 119551609
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide
CID 51160041

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride (CID 119552915) is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride is CN(CCCC(=O)N(C)C1CCNC1)C1=NS(=O)(=O)c2ccccc21.Cl.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride?
The InChIKey is WWCKNFMTZCXAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S.ClH/c1-20(11-5-8-16(22)21(2)13-9-10-18-12-13)17-14-6-3-4-7-15(14)25(23,24)19-17;/h3-4,6-7,13,18H,5,8-12H2,1-2H3;1H.
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride?
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-pyrrolidin-3-ylbutanamide;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 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride is sourced from PubChem (CID 119552915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).