(5R)-5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one

C19H23N3OS2 — CID 141078127

IUPAC(5R)-5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](CNC2CCc3ccccc32)N1CCSc1nccs1
InChIInChI=1S/C19H23N3OS2/c23-18-8-6-15(22(18)10-12-25-19-20-9-11-24-19)13-21-17-7-5-14-3-1-2-4-16(14)17/h1-4,9,11,15,17,21H,5-8,10,12-13H2/t15-,17?/m1/s1
InChIKeyAQVSQJMNXOCPEN-LDCVWXEPSA-N
MW373.55 g/mol
LogP3.50
Rot. Bonds7

About (5R)-5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one

(5R)-5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one (PubChem CID 141078127) has the molecular formula C19H23N3OS2 and a molecular weight of 373.55 g/mol. Its IUPAC name is (5R)-5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
PubChem CID141078127
Molecular FormulaC19H23N3OS2
Molecular Weight373.55 g/mol
Exact Mass373.13
IUPAC Name(5R)-5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](CNC2CCc3ccccc32)N1CCSc1nccs1
InChIInChI=1S/C19H23N3OS2/c23-18-8-6-15(22(18)10-12-25-19-20-9-11-24-19)13-21-17-7-5-14-3-1-2-4-16(14)17/h1-4,9,11,15,17,21H,5-8,10,12-13H2/t15-,17?/m1/s1
InChIKeyAQVSQJMNXOCPEN-LDCVWXEPSA-N
XLogP3.50
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287163
(5R)-5-[(3-bromoanilino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
CID 141078147
(5R)-5-(pyridin-2-yloxymethyl)-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
CID 141078078
(5R)-5-(2,5-dihydropyrrol-1-ylmethyl)-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
CID 141078095
2-[2-[(5R)-2-oxo-5-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67414362
2-[2-[2-[(2-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287905
2-[2-[2-[[(2-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287760
2-[2-[2-[(2,6-difluoroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287523
2-[2-[2-oxo-5-[(quinolin-5-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287934
5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]pyrrolidin-2-one
CID 60727404
2-[2-[2-[[(1-methylbenzimidazol-2-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287634
N-(cyclopentylmethyl)-2,3-dihydro-1H-inden-1-amine
CID 43370878

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one (CID 141078127) is (5R)-5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one is O=C1CC[C@H](CNC2CCc3ccccc32)N1CCSc1nccs1.
What is the InChIKey of (5R)-5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one?
The InChIKey is AQVSQJMNXOCPEN-LDCVWXEPSA-N. The full InChI is InChI=1S/C19H23N3OS2/c23-18-8-6-15(22(18)10-12-25-19-20-9-11-24-19)13-21-17-7-5-14-3-1-2-4-16(14)17/h1-4,9,11,15,17,21H,5-8,10,12-13H2/t15-,17?/m1/s1.
What are the key properties of (5R)-5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one?
(5R)-5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one has a molecular weight of 373.55 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 141078127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).