(3R)-1-benzyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-5-oxopyrrolidine-3-carboxamide

C20H19N3O2S — CID 8696401

IUPAC(3R)-1-benzyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-5-oxopyrrolidine-3-carboxamide
SMILESCn1/c(=N/C(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)sc2ccccc21
InChIInChI=1S/C20H19N3O2S/c1-22-16-9-5-6-10-17(16)26-20(22)21-19(25)15-11-18(24)23(13-15)12-14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3/b21-20-/t15-/m1/s1
InChIKeyRDPBWOXKKHUKND-MSVBSMQLSA-N
MW365.46 g/mol
LogP2.72
Rot. Bonds3

About (3R)-1-benzyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-5-oxopyrrolidine-3-carboxamide

(3R)-1-benzyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-5-oxopyrrolidine-3-carboxamide (PubChem CID 8696401) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is (3R)-1-benzyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-benzyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-5-oxopyrrolidine-3-carboxamide
PubChem CID8696401
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name(3R)-1-benzyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-5-oxopyrrolidine-3-carboxamide
SMILESCn1/c(=N/C(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)sc2ccccc21
InChIInChI=1S/C20H19N3O2S/c1-22-16-9-5-6-10-17(16)26-20(22)21-19(25)15-11-18(24)23(13-15)12-14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3/b21-20-/t15-/m1/s1
InChIKeyRDPBWOXKKHUKND-MSVBSMQLSA-N
XLogP2.72
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 8882783
methyl 2-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 41118744
1-benzyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 2993497
(3R)-1-cyclopropyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-oxopyrrolidine-3-carboxamide
CID 129433656
1-benzyl-N-[2,6-di(propan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 18079780
1-benzyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 4883514
(3S)-1-benzyl-N-[(2R)-butan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 34269419
(3R)-1-benzyl-5-oxo-N,N-dipropylpyrrolidine-3-carboxamide
CID 93017351
(3R)-1-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 2089479
1-benzyl-N-[3-(methylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 119431391
methyl 4-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8018544
methyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8018551

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-benzyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-5-oxopyrrolidine-3-carboxamide (CID 8696401) is (3R)-1-benzyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-benzyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-benzyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-5-oxopyrrolidine-3-carboxamide is Cn1/c(=N/C(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)sc2ccccc21.
What is the InChIKey of (3R)-1-benzyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is RDPBWOXKKHUKND-MSVBSMQLSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-22-16-9-5-6-10-17(16)26-20(22)21-19(25)15-11-18(24)23(13-15)12-14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3/b21-20-/t15-/m1/s1.
What are the key properties of (3R)-1-benzyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-5-oxopyrrolidine-3-carboxamide?
(3R)-1-benzyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 365.46 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 8696401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).