1,1-dioxo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)thiolane-3-carboxamide

C16H19N3O3S2 — CID 42932681

IUPAC1,1-dioxo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)thiolane-3-carboxamide
SMILESO=C(Nc1ccc2nc(N3CCCC3)sc2c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19N3O3S2/c20-15(11-5-8-24(21,22)10-11)17-12-3-4-13-14(9-12)23-16(18-13)19-6-1-2-7-19/h3-4,9,11H,1-2,5-8,10H2,(H,17,20)
InChIKeyNOEQLGAKNNCEDW-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.27
Rot. Bonds3

About 1,1-dioxo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)thiolane-3-carboxamide

1,1-dioxo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)thiolane-3-carboxamide (PubChem CID 42932681) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 1,1-dioxo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)thiolane-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)thiolane-3-carboxamide
PubChem CID42932681
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC Name1,1-dioxo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)thiolane-3-carboxamide
SMILESO=C(Nc1ccc2nc(N3CCCC3)sc2c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19N3O3S2/c20-15(11-5-8-24(21,22)10-11)17-12-3-4-13-14(9-12)23-16(18-13)19-6-1-2-7-19/h3-4,9,11H,1-2,5-8,10H2,(H,17,20)
InChIKeyNOEQLGAKNNCEDW-UHFFFAOYSA-N
XLogP2.27
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chloro-1,3-benzothiazol-6-yl)-1,1-dioxothiolane-3-carboxamide
CID 126816709
N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-1,1-dioxothiolane-3-carboxamide
CID 75418385
N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)piperidine-3-carboxamide;dihydrochloride
CID 119839152
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55719254
3-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 119839175
(3R)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-3-carboxamide
CID 95272006
(3R)-1,1-dioxo-N-(4-piperidin-1-ylphenyl)thiolane-3-carboxamide
CID 40952898
N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 24599674
2-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide
CID 119839201
(2S,5R)-5-(aminomethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide
CID 120797486
N-(3,4-dichlorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 17466033
1-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide
CID 119839211

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)thiolane-3-carboxamide?
The IUPAC name of 1,1-dioxo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)thiolane-3-carboxamide (CID 42932681) is 1,1-dioxo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)thiolane-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)thiolane-3-carboxamide?
The canonical SMILES for 1,1-dioxo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)thiolane-3-carboxamide is O=C(Nc1ccc2nc(N3CCCC3)sc2c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)thiolane-3-carboxamide?
The InChIKey is NOEQLGAKNNCEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c20-15(11-5-8-24(21,22)10-11)17-12-3-4-13-14(9-12)23-16(18-13)19-6-1-2-7-19/h3-4,9,11H,1-2,5-8,10H2,(H,17,20).
What are the key properties of 1,1-dioxo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)thiolane-3-carboxamide?
1,1-dioxo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)thiolane-3-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)thiolane-3-carboxamide is sourced from PubChem (CID 42932681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).