(3S)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide

C24H25N3O3S — CID 52895344

IUPAC(3S)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)CN1Cc1ccccc1
InChIInChI=1S/C24H25N3O3S/c28-22-13-18(15-26(22)14-17-7-2-1-3-8-17)23(29)27(16-19-9-6-12-30-19)24-25-20-10-4-5-11-21(20)31-24/h1-5,7-8,10-11,18-19H,6,9,12-16H2/t18-,19+/m0/s1
InChIKeyYHCNIUXMGJDCHT-RBUKOAKNSA-N
MW435.55 g/mol
LogP3.86
Rot. Bonds6

About (3S)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide

(3S)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide (PubChem CID 52895344) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is (3S)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
PubChem CID52895344
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name(3S)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)CN1Cc1ccccc1
InChIInChI=1S/C24H25N3O3S/c28-22-13-18(15-26(22)14-17-7-2-1-3-8-17)23(29)27(16-19-9-6-12-30-19)24-25-20-10-4-5-11-21(20)31-24/h1-5,7-8,10-11,18-19H,6,9,12-16H2/t18-,19+/m0/s1
InChIKeyYHCNIUXMGJDCHT-RBUKOAKNSA-N
XLogP3.86
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(1,3-benzothiazol-2-yl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisochromene-3-carboxamide
CID 30845863
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 26115916
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide
CID 30705944
N-(1,3-benzothiazol-2-yl)-2-(2-chlorophenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4813469
N-(1,3-benzothiazol-2-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 55623834
N-(1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 16935055
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide
CID 60546138
N-(1,3-benzothiazol-2-yl)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide
CID 26116057
N-(1,3-benzothiazol-2-yl)-6-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 41071615
N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16827943
N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide
CID 4790683
(4S)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-benzylpyrrolidin-2-one
CID 8849590

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide (CID 52895344) is (3S)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide is O=C1C[C@H](C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)CN1Cc1ccccc1.
What is the InChIKey of (3S)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is YHCNIUXMGJDCHT-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H25N3O3S/c28-22-13-18(15-26(22)14-17-7-2-1-3-8-17)23(29)27(16-19-9-6-12-30-19)24-25-20-10-4-5-11-21(20)31-24/h1-5,7-8,10-11,18-19H,6,9,12-16H2/t18-,19+/m0/s1.
What are the key properties of (3S)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide?
(3S)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 52895344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).