1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one;hydrochloride

C17H25ClN4O3S — CID 137104617

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one;hydrochloride
SMILESCC1(CN)CCN(C(=O)CCC/N=C2\NS(=O)(=O)c3ccccc32)C1.Cl
InChIInChI=1S/C17H24N4O3S.ClH/c1-17(11-18)8-10-21(12-17)15(22)7-4-9-19-16-13-5-2-3-6-14(13)25(23,24)20-16;/h2-3,5-6H,4,7-12,18H2,1H3,(H,19,20);1H
InChIKeyXRJJRNKMSCBZNW-UHFFFAOYSA-N
MW400.93 g/mol
LogP1.12
Rot. Bonds5

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one;hydrochloride (PubChem CID 137104617) has the molecular formula C17H25ClN4O3S and a molecular weight of 400.93 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one;hydrochloride
PubChem CID137104617
Molecular FormulaC17H25ClN4O3S
Molecular Weight400.93 g/mol
Exact Mass400.13
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one;hydrochloride
SMILESCC1(CN)CCN(C(=O)CCC/N=C2\NS(=O)(=O)c3ccccc32)C1.Cl
InChIInChI=1S/C17H24N4O3S.ClH/c1-17(11-18)8-10-21(12-17)15(22)7-4-9-19-16-13-5-2-3-6-14(13)25(23,24)20-16;/h2-3,5-6H,4,7-12,18H2,1H3,(H,19,20);1H
InChIKeyXRJJRNKMSCBZNW-UHFFFAOYSA-N
XLogP1.12
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperazin-1-yl)hexan-1-one;hydrochloride
CID 137122457
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]butan-1-one
CID 137064315
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 137068951
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 135463420
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride
CID 120810370
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride
CID 137094584
N-(1-amino-4-methylpentan-2-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
CID 137122504
(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136942132
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-(1-methylpiperidin-4-yl)hexanamide
CID 136935244
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 120809227
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 120807749

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one;hydrochloride (CID 137104617) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one;hydrochloride is CC1(CN)CCN(C(=O)CCC/N=C2\NS(=O)(=O)c3ccccc32)C1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one;hydrochloride?
The InChIKey is XRJJRNKMSCBZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S.ClH/c1-17(11-18)8-10-21(12-17)15(22)7-4-9-19-16-13-5-2-3-6-14(13)25(23,24)20-16;/h2-3,5-6H,4,7-12,18H2,1H3,(H,19,20);1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one;hydrochloride has a molecular weight of 400.93 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-one;hydrochloride is sourced from PubChem (CID 137104617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).