(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide

C21H18N4O4S — CID 25353564

IUPAC(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nc(-c2cccnc2)cs1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H18N4O4S/c26-19-8-14(11-25(19)15-3-4-17-18(9-15)29-7-6-28-17)20(27)24-21-23-16(12-30-21)13-2-1-5-22-10-13/h1-5,9-10,12,14H,6-8,11H2,(H,23,24,27)/t14-/m0/s1
InChIKeyJJOYXGAZBKESPG-AWEZNQCLSA-N
MW422.47 g/mol
LogP2.97
Rot. Bonds4

About (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide

(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 25353564) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID25353564
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nc(-c2cccnc2)cs1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H18N4O4S/c26-19-8-14(11-25(19)15-3-4-17-18(9-15)29-7-6-28-17)20(27)24-21-23-16(12-30-21)13-2-1-5-22-10-13/h1-5,9-10,12,14H,6-8,11H2,(H,23,24,27)/t14-/m0/s1
InChIKeyJJOYXGAZBKESPG-AWEZNQCLSA-N
XLogP2.97
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 41136120
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 2526301
(3S)-1-(2-chlorophenyl)-5-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 25329053
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 55468721
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1,2-thiazol-4-yl)pyrrolidine-3-carboxamide
CID 154765760
N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]pyridine-3-carbohydrazide
CID 43002273
(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 8004745
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 29367653
(3S)-1-(4-methylphenyl)-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 2218521
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46569326
(3S)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 8012074
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 43060186

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (CID 25353564) is (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is O=C(Nc1nc(-c2cccnc2)cs1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is JJOYXGAZBKESPG-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18N4O4S/c26-19-8-14(11-25(19)15-3-4-17-18(9-15)29-7-6-28-17)20(27)24-21-23-16(12-30-21)13-2-1-5-22-10-13/h1-5,9-10,12,14H,6-8,11H2,(H,23,24,27)/t14-/m0/s1.
What are the key properties of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 422.47 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 25353564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).