N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide

C17H23N3O3S — CID 135883976

IUPACN-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
SMILESCC(C)C(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NC1CCCC1
InChIInChI=1S/C17H23N3O3S/c1-11(2)15(17(21)18-12-7-3-4-8-12)19-16-13-9-5-6-10-14(13)24(22,23)20-16/h5-6,9-12,15H,3-4,7-8H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyBUSHDMGUCHEQSW-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.81
Rot. Bonds4

About N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide

N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide (PubChem CID 135883976) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
PubChem CID135883976
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC NameN-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
SMILESCC(C)C(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NC1CCCC1
InChIInChI=1S/C17H23N3O3S/c1-11(2)15(17(21)18-12-7-3-4-8-12)19-16-13-9-5-6-10-14(13)24(22,23)20-16/h5-6,9-12,15H,3-4,7-8H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyBUSHDMGUCHEQSW-UHFFFAOYSA-N
XLogP1.81
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(4-methylcyclohexyl)butanamide
CID 135890817
(2S,3S)-N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135749969
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-propan-2-ylbutanamide
CID 135925775
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 135901543
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid
CID 135794825
(2S,3S)-N-[4-(cyclohexylamino)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135975865
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
CID 135757073
N'-[(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]cyclohexanecarbohydrazide
CID 135795961
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[2-(2-methylphenyl)ethyl]butanamide
CID 135931925
(2R)-N-cyclopropyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135898097
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 135925781
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135598025

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide?
The IUPAC name of N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide (CID 135883976) is N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide.
What is the SMILES notation for N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide?
The canonical SMILES for N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide is CC(C)C(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide?
The InChIKey is BUSHDMGUCHEQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-11(2)15(17(21)18-12-7-3-4-8-12)19-16-13-9-5-6-10-14(13)24(22,23)20-16/h5-6,9-12,15H,3-4,7-8H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide?
N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide has a molecular weight of 349.46 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide is sourced from PubChem (CID 135883976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).