(3R)-1-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

C17H21N3O2S — CID 9399841

IUPAC(3R)-1-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1C[C@H](C(=O)Nc2nc3c(C)cccc3s2)CC1=O
InChIInChI=1S/C17H21N3O2S/c1-3-4-8-20-10-12(9-14(20)21)16(22)19-17-18-15-11(2)6-5-7-13(15)23-17/h5-7,12H,3-4,8-10H2,1-2H3,(H,18,19,22)/t12-/m1/s1
InChIKeyAGWKUQONECPKBF-GFCCVEGCSA-N
MW331.44 g/mol
LogP3.19
Rot. Bonds5

About (3R)-1-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

(3R)-1-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 9399841) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (3R)-1-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID9399841
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(3R)-1-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1C[C@H](C(=O)Nc2nc3c(C)cccc3s2)CC1=O
InChIInChI=1S/C17H21N3O2S/c1-3-4-8-20-10-12(9-14(20)21)16(22)19-17-18-15-11(2)6-5-7-13(15)23-17/h5-7,12H,3-4,8-10H2,1-2H3,(H,18,19,22)/t12-/m1/s1
InChIKeyAGWKUQONECPKBF-GFCCVEGCSA-N
XLogP3.19
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17082469
(3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 8840432
(3S)-1-butyl-N-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9398612
(3R)-1-(2-fluorophenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 8570889
(3R)-1-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9398871
1-butyl-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 17082637
(3R)-1-butyl-5-oxo-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 9399775
(3S)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 9399696
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 4800741
N-(1,3-benzothiazol-2-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 108805574
1-butyl-N-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082588
(3S)-1-butyl-5-oxo-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 9400198

Frequently Asked Questions

What is the IUPAC name of (3R)-1-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 9399841) is (3R)-1-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is CCCCN1C[C@H](C(=O)Nc2nc3c(C)cccc3s2)CC1=O.
What is the InChIKey of (3R)-1-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is AGWKUQONECPKBF-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-3-4-8-20-10-12(9-14(20)21)16(22)19-17-18-15-11(2)6-5-7-13(15)23-17/h5-7,12H,3-4,8-10H2,1-2H3,(H,18,19,22)/t12-/m1/s1.
What are the key properties of (3R)-1-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
(3R)-1-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9399841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).