N-[2-(aminomethyl)cyclopentyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride

C16H23ClN4O3S — CID 137077497

IUPACN-[2-(aminomethyl)cyclopentyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NC1CCCC1CN.Cl
InChIInChI=1S/C16H22N4O3S.ClH/c1-10(16(21)19-13-7-4-5-11(13)9-17)18-15-12-6-2-3-8-14(12)24(22,23)20-15;/h2-3,6,8,10-11,13H,4-5,7,9,17H2,1H3,(H,18,20)(H,19,21);1H
InChIKeyJNCVCBAVJAFGIJ-UHFFFAOYSA-N
MW386.91 g/mol
LogP0.78
Rot. Bonds4

About N-[2-(aminomethyl)cyclopentyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride

N-[2-(aminomethyl)cyclopentyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride (PubChem CID 137077497) has the molecular formula C16H23ClN4O3S and a molecular weight of 386.91 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclopentyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclopentyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride
PubChem CID137077497
Molecular FormulaC16H23ClN4O3S
Molecular Weight386.91 g/mol
Exact Mass386.12
IUPAC NameN-[2-(aminomethyl)cyclopentyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NC1CCCC1CN.Cl
InChIInChI=1S/C16H22N4O3S.ClH/c1-10(16(21)19-13-7-4-5-11(13)9-17)18-15-12-6-2-3-8-14(12)24(22,23)20-15;/h2-3,6,8,10-11,13H,4-5,7,9,17H2,1H3,(H,18,20)(H,19,21);1H
InChIKeyJNCVCBAVJAFGIJ-UHFFFAOYSA-N
XLogP0.78
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride
CID 137127058
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-methylpiperidin-4-yl)propanamide
CID 137100230
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)propanamide
CID 137168842
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 135814070
(2S,3S)-N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135749969
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 135889060
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135659947
N-[2-(aminomethyl)cyclopentyl]-3-methyl-2-phenylbutanamide;hydrochloride
CID 119601012
N-(4-aminocyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137146556
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
CID 135757073
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-piperidin-1-ylpropan-1-one
CID 135767975
N-[2-(aminomethyl)cyclopentyl]-2-(phenylcarbamoylamino)propanamide;hydrochloride
CID 119602707

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclopentyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclopentyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride (CID 137077497) is N-[2-(aminomethyl)cyclopentyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclopentyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclopentyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride is CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NC1CCCC1CN.Cl.
What is the InChIKey of N-[2-(aminomethyl)cyclopentyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride?
The InChIKey is JNCVCBAVJAFGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S.ClH/c1-10(16(21)19-13-7-4-5-11(13)9-17)18-15-12-6-2-3-8-14(12)24(22,23)20-15;/h2-3,6,8,10-11,13H,4-5,7,9,17H2,1H3,(H,18,20)(H,19,21);1H.
What are the key properties of N-[2-(aminomethyl)cyclopentyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride?
N-[2-(aminomethyl)cyclopentyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride has a molecular weight of 386.91 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclopentyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride is sourced from PubChem (CID 137077497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).