2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-N-[2-(propylamino)ethyl]pentanamide;hydrochloride

C18H29ClN4O3S — CID 137127028

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-N-[2-(propylamino)ethyl]pentanamide;hydrochloride
SMILESCCCNCCNC(=O)C(CC(C)C)/N=C1\NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C18H28N4O3S.ClH/c1-4-9-19-10-11-20-18(23)15(12-13(2)3)21-17-14-7-5-6-8-16(14)26(24,25)22-17;/h5-8,13,15,19H,4,9-12H2,1-3H3,(H,20,23)(H,21,22);1H
InChIKeyUKYJBIYVHBKWLY-UHFFFAOYSA-N
MW416.98 g/mol
LogP1.68
Rot. Bonds9

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-N-[2-(propylamino)ethyl]pentanamide;hydrochloride

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-N-[2-(propylamino)ethyl]pentanamide;hydrochloride (PubChem CID 137127028) has the molecular formula C18H29ClN4O3S and a molecular weight of 416.98 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-N-[2-(propylamino)ethyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-N-[2-(propylamino)ethyl]pentanamide;hydrochloride
PubChem CID137127028
Molecular FormulaC18H29ClN4O3S
Molecular Weight416.98 g/mol
Exact Mass416.16
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-N-[2-(propylamino)ethyl]pentanamide;hydrochloride
SMILESCCCNCCNC(=O)C(CC(C)C)/N=C1\NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C18H28N4O3S.ClH/c1-4-9-19-10-11-20-18(23)15(12-13(2)3)21-17-14-7-5-6-8-16(14)26(24,25)22-17;/h5-8,13,15,19H,4,9-12H2,1-3H3,(H,20,23)(H,21,22);1H
InChIKeyUKYJBIYVHBKWLY-UHFFFAOYSA-N
XLogP1.68
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.98
LogP ≤ 51.68
H-Bond Donors ≤ 53
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

N-(3-amino-2-methylpropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide;hydrochloride
CID 137036778
N-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide
CID 136933026
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137052610
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-4-methylphenyl)-4-methylpentanamide
CID 136934785
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]-N-[1-(ethylamino)-1-oxopropan-2-yl]hexanamide
CID 135908790
(2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid
CID 136942129
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylhexanamide
CID 135776952
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-1-piperazin-1-ylpentan-1-one
CID 137052584
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide
CID 135873707
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-2-methylpropanamide
CID 137258089
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 135889060

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-N-[2-(propylamino)ethyl]pentanamide;hydrochloride?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-N-[2-(propylamino)ethyl]pentanamide;hydrochloride (CID 137127028) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-N-[2-(propylamino)ethyl]pentanamide;hydrochloride.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-N-[2-(propylamino)ethyl]pentanamide;hydrochloride?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-N-[2-(propylamino)ethyl]pentanamide;hydrochloride is CCCNCCNC(=O)C(CC(C)C)/N=C1\NS(=O)(=O)c2ccccc21.Cl.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-N-[2-(propylamino)ethyl]pentanamide;hydrochloride?
The InChIKey is UKYJBIYVHBKWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S.ClH/c1-4-9-19-10-11-20-18(23)15(12-13(2)3)21-17-14-7-5-6-8-16(14)26(24,25)22-17;/h5-8,13,15,19H,4,9-12H2,1-3H3,(H,20,23)(H,21,22);1H.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-N-[2-(propylamino)ethyl]pentanamide;hydrochloride?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-N-[2-(propylamino)ethyl]pentanamide;hydrochloride has a molecular weight of 416.98 g/mol, XLogP of 1.68, 9 rotatable bonds, 3 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-ylidene)amino]-4-methyl-N-[2-(propylamino)ethyl]pentanamide;hydrochloride is sourced from PubChem (CID 137127028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).