(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

C24H25N3O4S — CID 2115355

IUPAC(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)CN(C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1nc2ccccc2s1
InChIInChI=1S/C24H25N3O4S/c1-15(2)13-27(24-25-18-5-3-4-6-21(18)32-24)23(29)16-11-22(28)26(14-16)17-7-8-19-20(12-17)31-10-9-30-19/h3-8,12,15-16H,9-11,13-14H2,1-2H3/t16-/m1/s1
InChIKeyKDCKNAGGALZYFP-MRXNPFEDSA-N
MW451.55 g/mol
LogP4.11
Rot. Bonds5

About (3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 2115355) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is (3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID2115355
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)CN(C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1nc2ccccc2s1
InChIInChI=1S/C24H25N3O4S/c1-15(2)13-27(24-25-18-5-3-4-6-21(18)32-24)23(29)16-11-22(28)26(14-16)17-7-8-19-20(12-17)31-10-9-30-19/h3-8,12,15-16H,9-11,13-14H2,1-2H3/t16-/m1/s1
InChIKeyKDCKNAGGALZYFP-MRXNPFEDSA-N
XLogP4.11
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46589855
(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 8004745
N-(1,3-benzothiazol-2-yl)-1-(3,4-dimethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 46569591
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 46823836
(4S)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 25437853
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 60622444
(3S)-1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 38589941
(3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 51696132
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 136835342
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55980123
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 43961566
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 4800741

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide (CID 2115355) is (3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide is CC(C)CN(C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1nc2ccccc2s1.
What is the InChIKey of (3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KDCKNAGGALZYFP-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-15(2)13-27(24-25-18-5-3-4-6-21(18)32-24)23(29)16-11-22(28)26(14-16)17-7-8-19-20(12-17)31-10-9-30-19/h3-8,12,15-16H,9-11,13-14H2,1-2H3/t16-/m1/s1.
What are the key properties of (3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?
(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 2115355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).