N-(3-amino-2-methylpropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide;hydrochloride

C17H27ClN4O3S — CID 137036778

IUPACN-(3-amino-2-methylpropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide;hydrochloride
SMILESCC(C)CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCC(C)CN.Cl
InChIInChI=1S/C17H26N4O3S.ClH/c1-11(2)8-14(17(22)19-10-12(3)9-18)20-16-13-6-4-5-7-15(13)25(23,24)21-16;/h4-7,11-12,14H,8-10,18H2,1-3H3,(H,19,22)(H,20,21);1H
InChIKeyCXYBSXMOXUUQGP-UHFFFAOYSA-N
MW402.95 g/mol
LogP1.27
Rot. Bonds7

About N-(3-amino-2-methylpropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide;hydrochloride

N-(3-amino-2-methylpropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide;hydrochloride (PubChem CID 137036778) has the molecular formula C17H27ClN4O3S and a molecular weight of 402.95 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide;hydrochloride
PubChem CID137036778
Molecular FormulaC17H27ClN4O3S
Molecular Weight402.95 g/mol
Exact Mass402.15
IUPAC NameN-(3-amino-2-methylpropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide;hydrochloride
SMILESCC(C)CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCC(C)CN.Cl
InChIInChI=1S/C17H26N4O3S.ClH/c1-11(2)8-14(17(22)19-10-12(3)9-18)20-16-13-6-4-5-7-15(13)25(23,24)21-16;/h4-7,11-12,14H,8-10,18H2,1-3H3,(H,19,22)(H,20,21);1H
InChIKeyCXYBSXMOXUUQGP-UHFFFAOYSA-N
XLogP1.27
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 51.27
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

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-N-[2-(propylamino)ethyl]pentanamide;hydrochloride
CID 137127028
N-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide
CID 136933026
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-4-methylphenyl)-4-methylpentanamide
CID 136934785
N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 137024784
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137052610
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 137052611
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-1-piperazin-1-ylpentan-1-one
CID 137052584
N-(1-amino-4-methylpentan-2-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
CID 137122504
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one
CID 137098157
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]pentan-1-one
CID 137119939
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(ethylamino)-1-oxopropan-2-yl]hexanamide
CID 135908790
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596448

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide;hydrochloride?
The IUPAC name of N-(3-amino-2-methylpropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide;hydrochloride (CID 137036778) is N-(3-amino-2-methylpropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide;hydrochloride?
The canonical SMILES for N-(3-amino-2-methylpropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide;hydrochloride is CC(C)CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCC(C)CN.Cl.
What is the InChIKey of N-(3-amino-2-methylpropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide;hydrochloride?
The InChIKey is CXYBSXMOXUUQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S.ClH/c1-11(2)8-14(17(22)19-10-12(3)9-18)20-16-13-6-4-5-7-15(13)25(23,24)21-16;/h4-7,11-12,14H,8-10,18H2,1-3H3,(H,19,22)(H,20,21);1H.
What are the key properties of N-(3-amino-2-methylpropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide;hydrochloride?
N-(3-amino-2-methylpropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide;hydrochloride has a molecular weight of 402.95 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide;hydrochloride is sourced from PubChem (CID 137036778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).