(3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide

C16H19N3O2S — CID 94097425

IUPAC(3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCCN1C[C@@H](C(=O)N(C)Cc2nc3ccccc3s2)CC1=O
InChIInChI=1S/C16H19N3O2S/c1-3-19-9-11(8-15(19)20)16(21)18(2)10-14-17-12-6-4-5-7-13(12)22-14/h4-7,11H,3,8-10H2,1-2H3/t11-/m0/s1
InChIKeyGTBSLDARUABSKS-NSHDSACASA-N
MW317.41 g/mol
LogP2.12
Rot. Bonds4

About (3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide

(3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 94097425) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is (3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID94097425
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name(3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCCN1C[C@@H](C(=O)N(C)Cc2nc3ccccc3s2)CC1=O
InChIInChI=1S/C16H19N3O2S/c1-3-19-9-11(8-15(19)20)16(21)18(2)10-14-17-12-6-4-5-7-13(12)22-14/h4-7,11H,3,8-10H2,1-2H3/t11-/m0/s1
InChIKeyGTBSLDARUABSKS-NSHDSACASA-N
XLogP2.12
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 53498759
(3S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97210504
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
(3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-ethoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 9392514
(3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide
CID 9394280
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46422767
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,2-dimethylpropanoyl)-N-methylpiperidine-4-carboxamide
CID 18117670
3-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclohexane-1-carboxamide
CID 63042696
N-(1,3-benzothiazol-2-ylmethyl)-N-methyladamantane-2-carboxamide
CID 46532413
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8567914
(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide
CID 103813341
methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168694225

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 94097425) is (3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide is CCN1C[C@@H](C(=O)N(C)Cc2nc3ccccc3s2)CC1=O.
What is the InChIKey of (3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GTBSLDARUABSKS-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-3-19-9-11(8-15(19)20)16(21)18(2)10-14-17-12-6-4-5-7-13(12)22-14/h4-7,11H,3,8-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 317.41 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 94097425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).