N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

C22H23N3O2S2 — CID 17426516

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C22H23N3O2S2/c1-24(14-20-23-17-9-3-5-11-19(17)29-20)22(27)16-8-2-4-10-18(16)28-15-21(26)25-12-6-7-13-25/h2-5,8-11H,6-7,12-15H2,1H3
InChIKeyRFDHODXKNSDGHT-UHFFFAOYSA-N
MW425.58 g/mol
LogP4.28
Rot. Bonds6

About N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (PubChem CID 17426516) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
PubChem CID17426516
Molecular FormulaC22H23N3O2S2
Molecular Weight425.58 g/mol
Exact Mass425.12
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C22H23N3O2S2/c1-24(14-20-23-17-9-3-5-11-19(17)29-20)22(27)16-8-2-4-10-18(16)28-15-21(26)25-12-6-7-13-25/h2-5,8-11H,6-7,12-15H2,1H3
InChIKeyRFDHODXKNSDGHT-UHFFFAOYSA-N
XLogP4.28
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 32622153
N-[(3-methoxyphenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 24982501
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-methylsulfanylpyridine-3-carboxamide
CID 18117599
N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-N-methylpyridine-3-carboxamide
CID 103752006
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
(3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide
CID 9394280
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 42990126
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)sulfanylethanone
CID 9237945
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
N-(1,3-benzothiazol-2-ylmethyl)-2-[2-(dimethylamino)ethoxy]-N-methylbenzamide
CID 86991972
2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 90500697
N-(1,3-benzothiazol-2-ylmethyl)-4-benzoyl-N-methylbenzamide
CID 18117572

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (CID 17426516) is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is CN(Cc1nc2ccccc2s1)C(=O)c1ccccc1SCC(=O)N1CCCC1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The InChIKey is RFDHODXKNSDGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c1-24(14-20-23-17-9-3-5-11-19(17)29-20)22(27)16-8-2-4-10-18(16)28-15-21(26)25-12-6-7-13-25/h2-5,8-11H,6-7,12-15H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide has a molecular weight of 425.58 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is sourced from PubChem (CID 17426516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).