(2R)-N-(4-methyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C18H17N3O2S2 — CID 2650203

IUPAC(2R)-N-(4-methyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1cccc2sc(NC(=O)[C@H]3CCCN3C(=O)c3cccs3)nc12
InChIInChI=1S/C18H17N3O2S2/c1-11-5-2-7-13-15(11)19-18(25-13)20-16(22)12-6-3-9-21(12)17(23)14-8-4-10-24-14/h2,4-5,7-8,10,12H,3,6,9H2,1H3,(H,19,20,22)/t12-/m1/s1
InChIKeyHYELZJFTXCIJMD-GFCCVEGCSA-N
MW371.49 g/mol
LogP3.91
Rot. Bonds3

About (2R)-N-(4-methyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

(2R)-N-(4-methyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 2650203) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is (2R)-N-(4-methyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4-methyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID2650203
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC Name(2R)-N-(4-methyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1cccc2sc(NC(=O)[C@H]3CCCN3C(=O)c3cccs3)nc12
InChIInChI=1S/C18H17N3O2S2/c1-11-5-2-7-13-15(11)19-18(25-13)20-16(22)12-6-3-9-21(12)17(23)14-8-4-10-24-14/h2,4-5,7-8,10,12H,3,6,9H2,1H3,(H,19,20,22)/t12-/m1/s1
InChIKeyHYELZJFTXCIJMD-GFCCVEGCSA-N
XLogP3.91
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzo[e][1,3]benzothiazol-2-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 112763498
N-(4-methyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826294
N-(4-bromo-2,6-dimethylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 3130752
N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4786603
N-(1,3-thiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4883035
(2S)-N-(3,4-dimethylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 1203465
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 55335865
(2R)-N-(3-fluoro-2-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 126004910
(2S)-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2475120
N-(1,3-benzothiazol-2-yl)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 86928151
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 42757770
N-(3-fluoro-4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 51159772

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-methyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(4-methyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 2650203) is (2R)-N-(4-methyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(4-methyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(4-methyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is Cc1cccc2sc(NC(=O)[C@H]3CCCN3C(=O)c3cccs3)nc12.
What is the InChIKey of (2R)-N-(4-methyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is HYELZJFTXCIJMD-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c1-11-5-2-7-13-15(11)19-18(25-13)20-16(22)12-6-3-9-21(12)17(23)14-8-4-10-24-14/h2,4-5,7-8,10,12H,3,6,9H2,1H3,(H,19,20,22)/t12-/m1/s1.
What are the key properties of (2R)-N-(4-methyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
(2R)-N-(4-methyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 371.49 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-methyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 2650203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).