3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-phenylcyclobutyl)methyl]propanamide

C21H23N3O3S — CID 135939913

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-phenylcyclobutyl)methyl]propanamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C21H23N3O3S/c25-19(23-15-21(12-6-13-21)16-7-2-1-3-8-16)11-14-22-20-17-9-4-5-10-18(17)28(26,27)24-20/h1-5,7-10H,6,11-15H2,(H,22,24)(H,23,25)
InChIKeyMOIHCCBHYRZAMN-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.35
Rot. Bonds6

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-phenylcyclobutyl)methyl]propanamide

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-phenylcyclobutyl)methyl]propanamide (PubChem CID 135939913) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-phenylcyclobutyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-phenylcyclobutyl)methyl]propanamide
PubChem CID135939913
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-phenylcyclobutyl)methyl]propanamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C21H23N3O3S/c25-19(23-15-21(12-6-13-21)16-7-2-1-3-8-16)11-14-22-20-17-9-4-5-10-18(17)28(26,27)24-20/h1-5,7-10H,6,11-15H2,(H,22,24)(H,23,25)
InChIKeyMOIHCCBHYRZAMN-UHFFFAOYSA-N
XLogP2.35
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-piperidin-1-ylcyclohexyl)methyl]propanamide
CID 135890538
N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135678152
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135850684
3-amino-N-[(1-phenylcyclobutyl)methyl]propanamide
CID 110460227
N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135783882
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135958949
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide
CID 135584831
N-(cyclobutylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 135880752
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-methylphenyl)sulfanylacetyl]propanehydrazide
CID 135893975
3-amino-N-[(1-phenylcyclopropyl)methyl]propanamide
CID 110460210
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-phenylcyclobutyl)methyl]propanamide?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-phenylcyclobutyl)methyl]propanamide (CID 135939913) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-phenylcyclobutyl)methyl]propanamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-phenylcyclobutyl)methyl]propanamide?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-phenylcyclobutyl)methyl]propanamide is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)NCC1(c2ccccc2)CCC1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-phenylcyclobutyl)methyl]propanamide?
The InChIKey is MOIHCCBHYRZAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c25-19(23-15-21(12-6-13-21)16-7-2-1-3-8-16)11-14-22-20-17-9-4-5-10-18(17)28(26,27)24-20/h1-5,7-10H,6,11-15H2,(H,22,24)(H,23,25).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-phenylcyclobutyl)methyl]propanamide?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-phenylcyclobutyl)methyl]propanamide has a molecular weight of 397.50 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-phenylcyclobutyl)methyl]propanamide is sourced from PubChem (CID 135939913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).