2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propyl-N-pyrrolidin-3-ylpropanamide

C17H24N4O3S — CID 137163145

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propyl-N-pyrrolidin-3-ylpropanamide
SMILESCCCN(C(=O)C(C)/N=C1\NS(=O)(=O)c2ccccc21)C1CCNC1
InChIInChI=1S/C17H24N4O3S/c1-3-10-21(13-8-9-18-11-13)17(22)12(2)19-16-14-6-4-5-7-15(14)25(23,24)20-16/h4-7,12-13,18H,3,8-11H2,1-2H3,(H,19,20)
InChIKeyUMUOQWCQRURBAU-UHFFFAOYSA-N
MW364.47 g/mol
LogP0.71
Rot. Bonds5

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propyl-N-pyrrolidin-3-ylpropanamide

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propyl-N-pyrrolidin-3-ylpropanamide (PubChem CID 137163145) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propyl-N-pyrrolidin-3-ylpropanamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propyl-N-pyrrolidin-3-ylpropanamide
PubChem CID137163145
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propyl-N-pyrrolidin-3-ylpropanamide
SMILESCCCN(C(=O)C(C)/N=C1\NS(=O)(=O)c2ccccc21)C1CCNC1
InChIInChI=1S/C17H24N4O3S/c1-3-10-21(13-8-9-18-11-13)17(22)12(2)19-16-14-6-4-5-7-15(14)25(23,24)20-16/h4-7,12-13,18H,3,8-11H2,1-2H3,(H,19,20)
InChIKeyUMUOQWCQRURBAU-UHFFFAOYSA-N
XLogP0.71
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-piperidin-4-yl-N-propylbutanamide;hydrochloride
CID 137047169
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)propanamide
CID 137168842
2-benzylsulfanyl-N-propyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119530341
2-phenyl-N-propyl-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 120607586
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride
CID 137140916
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119530404
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one;hydrochloride
CID 137052376
3-(2-fluorophenyl)-2-methyl-N-propyl-N-pyrrolidin-3-ylpropanamide
CID 119532764
N-propyl-2-pyridin-3-yl-N-pyrrolidin-3-ylpropanamide
CID 119530488
N-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,4-dimethylpentanamide
CID 136933022
2-(2-bromophenoxy)-N-propyl-N-pyrrolidin-3-ylpropanamide
CID 119531842
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 136827026

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propyl-N-pyrrolidin-3-ylpropanamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propyl-N-pyrrolidin-3-ylpropanamide (CID 137163145) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propyl-N-pyrrolidin-3-ylpropanamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propyl-N-pyrrolidin-3-ylpropanamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propyl-N-pyrrolidin-3-ylpropanamide is CCCN(C(=O)C(C)/N=C1\NS(=O)(=O)c2ccccc21)C1CCNC1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propyl-N-pyrrolidin-3-ylpropanamide?
The InChIKey is UMUOQWCQRURBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-3-10-21(13-8-9-18-11-13)17(22)12(2)19-16-14-6-4-5-7-15(14)25(23,24)20-16/h4-7,12-13,18H,3,8-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propyl-N-pyrrolidin-3-ylpropanamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propyl-N-pyrrolidin-3-ylpropanamide has a molecular weight of 364.47 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 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]-N-propyl-N-pyrrolidin-3-ylpropanamide is sourced from PubChem (CID 137163145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).