2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide

C19H21N5O3S — CID 135899707

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(N2CCCC2)nc1
InChIInChI=1S/C19H21N5O3S/c1-13(21-18-15-6-2-3-7-16(15)28(26,27)23-18)19(25)22-14-8-9-17(20-12-14)24-10-4-5-11-24/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,21,23)(H,22,25)
InChIKeyPCFCGLOKDBWLFX-UHFFFAOYSA-N
MW399.48 g/mol
LogP1.75
Rot. Bonds4

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide (PubChem CID 135899707) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide
PubChem CID135899707
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(N2CCCC2)nc1
InChIInChI=1S/C19H21N5O3S/c1-13(21-18-15-6-2-3-7-16(15)28(26,27)23-18)19(25)22-14-8-9-17(20-12-14)24-10-4-5-11-24/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,21,23)(H,22,25)
InChIKeyPCFCGLOKDBWLFX-UHFFFAOYSA-N
XLogP1.75
TPSA103.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135799423
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide
CID 135722980
1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidine-2-carboxylic acid
CID 136948098
2-acetamido-3-methyl-N-(6-piperidin-1-yl-3-pyridinyl)butanamide
CID 18143999
N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 137024784
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride
CID 137140966
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-propan-2-ylbutanamide
CID 135925775
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 135625180
(2R)-2-amino-3,3-dimethyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)butanamide
CID 103928713
4-amino-2-methyl-N-(6-piperidin-1-yl-3-pyridinyl)butanamide
CID 80543440
2-chloro-N-[3-methyl-1-oxo-1-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide
CID 46533335
(2S,3S)-N-[4-(cyclohexylamino)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135975865

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide (CID 135899707) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide is CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(N2CCCC2)nc1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide?
The InChIKey is PCFCGLOKDBWLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-13(21-18-15-6-2-3-7-16(15)28(26,27)23-18)19(25)22-14-8-9-17(20-12-14)24-10-4-5-11-24/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,21,23)(H,22,25).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide has a molecular weight of 399.48 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide is sourced from PubChem (CID 135899707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).