1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide

C19H25N3O3S — CID 108792356

IUPAC1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
SMILESCc1nc2cc(N3CC(C(=O)NCCCOC(C)C)CC3=O)ccc2s1
InChIInChI=1S/C19H25N3O3S/c1-12(2)25-8-4-7-20-19(24)14-9-18(23)22(11-14)15-5-6-17-16(10-15)21-13(3)26-17/h5-6,10,12,14H,4,7-9,11H2,1-3H3,(H,20,24)
InChIKeyDHHBELHMNYOOJE-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.89
Rot. Bonds7

About 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide

1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide (PubChem CID 108792356) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
PubChem CID108792356
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
SMILESCc1nc2cc(N3CC(C(=O)NCCCOC(C)C)CC3=O)ccc2s1
InChIInChI=1S/C19H25N3O3S/c1-12(2)25-8-4-7-20-19(24)14-9-18(23)22(11-14)15-5-6-17-16(10-15)21-13(3)26-17/h5-6,10,12,14H,4,7-9,11H2,1-3H3,(H,20,24)
InChIKeyDHHBELHMNYOOJE-UHFFFAOYSA-N
XLogP2.89
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-methoxyphenyl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 2174553
(3R)-1-(4-ethylphenyl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 9390100
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 108792413
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792285
2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]pentanedioic acid
CID 108792371
3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 108745421
3-[[4-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoyl]amino]propanoic acid
CID 108804597
1-(2-methyl-1,3-benzothiazol-5-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108737240
N-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108804603
(2S)-2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid
CID 108804601
1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 7449963
N-(2,6-difluorophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792344

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide (CID 108792356) is 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide is Cc1nc2cc(N3CC(C(=O)NCCCOC(C)C)CC3=O)ccc2s1.
What is the InChIKey of 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide?
The InChIKey is DHHBELHMNYOOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-12(2)25-8-4-7-20-19(24)14-9-18(23)22(11-14)15-5-6-17-16(10-15)21-13(3)26-17/h5-6,10,12,14H,4,7-9,11H2,1-3H3,(H,20,24).
What are the key properties of 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide?
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide has a molecular weight of 375.49 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 108792356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).