2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide

C17H18N4O2S — CID 48738429

IUPAC2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide
SMILESCc1nc(NC(=O)N2CCCC2c2nc3ccccc3s2)oc1C
InChIInChI=1S/C17H18N4O2S/c1-10-11(2)23-16(18-10)20-17(22)21-9-5-7-13(21)15-19-12-6-3-4-8-14(12)24-15/h3-4,6,8,13H,5,7,9H2,1-2H3,(H,18,20,22)
InChIKeySESAFAYZEWSSJD-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.27
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide

2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide (PubChem CID 48738429) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide
PubChem CID48738429
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide
SMILESCc1nc(NC(=O)N2CCCC2c2nc3ccccc3s2)oc1C
InChIInChI=1S/C17H18N4O2S/c1-10-11(2)23-16(18-10)20-17(22)21-9-5-7-13(21)15-19-12-6-3-4-8-14(12)24-15/h3-4,6,8,13H,5,7,9H2,1-2H3,(H,18,20,22)
InChIKeySESAFAYZEWSSJD-UHFFFAOYSA-N
XLogP4.27
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)piperidine-1-carboxamide
CID 95163100
(2S)-2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)piperidine-1-carboxamide
CID 97201686
2-(1,3-benzothiazol-2-yl)-N-(3-chloro-2-methylphenyl)pyrrolidine-1-carboxamide
CID 86986574
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
methyl 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]amino]benzoate
CID 29140010
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 31920191
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
(2S)-2-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pyrrolidine-1-carbothioamide
CID 8681588
2-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpiperidine-1-carboxamide
CID 87000038
1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 78798776
(2R)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-oxolan-3-yl]methyl]pyrrolidine-1-carboxamide
CID 94124246
(E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 17493957

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide (CID 48738429) is 2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide is Cc1nc(NC(=O)N2CCCC2c2nc3ccccc3s2)oc1C.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide?
The InChIKey is SESAFAYZEWSSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-10-11(2)23-16(18-10)20-17(22)21-9-5-7-13(21)15-19-12-6-3-4-8-14(12)24-15/h3-4,6,8,13H,5,7,9H2,1-2H3,(H,18,20,22).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide?
2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 48738429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).