(3R)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide

C17H20N4O2S — CID 94144468

IUPAC(3R)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCNc1nc2ccccc2s1)[C@@H]1CC(=O)N(C2CC2)C1
InChIInChI=1S/C17H20N4O2S/c22-15-9-11(10-21(15)12-5-6-12)16(23)18-7-8-19-17-20-13-3-1-2-4-14(13)24-17/h1-4,11-12H,5-10H2,(H,18,23)(H,19,20)/t11-/m1/s1
InChIKeyFQOOKROMLOMSNR-LLVKDONJSA-N
MW344.44 g/mol
LogP1.84
Rot. Bonds6

About (3R)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide

(3R)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 94144468) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is (3R)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
PubChem CID94144468
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name(3R)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCNc1nc2ccccc2s1)[C@@H]1CC(=O)N(C2CC2)C1
InChIInChI=1S/C17H20N4O2S/c22-15-9-11(10-21(15)12-5-6-12)16(23)18-7-8-19-17-20-13-3-1-2-4-14(13)24-17/h1-4,11-12H,5-10H2,(H,18,23)(H,19,20)/t11-/m1/s1
InChIKeyFQOOKROMLOMSNR-LLVKDONJSA-N
XLogP1.84
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55635690
(3R)-1-cyclopropyl-N-[2-(2-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94074863
(3R)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 1088299
(3R)-N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39044150
(3R)-1-cyclopentyl-5-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 94125463
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 55853347
(3R)-N-(1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7438143
N-(2-benzamidoethyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 46539812
1-cyclopentyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17081409
1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 55374561
(3R)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 8882783
1-(4-acetamidophenyl)-N-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17119982

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide (CID 94144468) is (3R)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide is O=C(NCCNc1nc2ccccc2s1)[C@@H]1CC(=O)N(C2CC2)C1.
What is the InChIKey of (3R)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is FQOOKROMLOMSNR-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20N4O2S/c22-15-9-11(10-21(15)12-5-6-12)16(23)18-7-8-19-17-20-13-3-1-2-4-14(13)24-17/h1-4,11-12H,5-10H2,(H,18,23)(H,19,20)/t11-/m1/s1.
What are the key properties of (3R)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 94144468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).