1-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methyl-3-[2-(5-oxopyrrolidin-3-yl)phenyl]urea

C21H22N4O2S — CID 167802222

IUPAC1-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methyl-3-[2-(5-oxopyrrolidin-3-yl)phenyl]urea
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)Nc1ccccc1C1CNC(=O)C1
InChIInChI=1S/C21H22N4O2S/c1-13(20-23-17-9-5-6-10-18(17)28-20)25(2)21(27)24-16-8-4-3-7-15(16)14-11-19(26)22-12-14/h3-10,13-14H,11-12H2,1-2H3,(H,22,26)(H,24,27)
InChIKeyDEFONBWNDUAYII-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.12
Rot. Bonds4

About 1-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methyl-3-[2-(5-oxopyrrolidin-3-yl)phenyl]urea

1-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methyl-3-[2-(5-oxopyrrolidin-3-yl)phenyl]urea (PubChem CID 167802222) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methyl-3-[2-(5-oxopyrrolidin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methyl-3-[2-(5-oxopyrrolidin-3-yl)phenyl]urea
PubChem CID167802222
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name1-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methyl-3-[2-(5-oxopyrrolidin-3-yl)phenyl]urea
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)Nc1ccccc1C1CNC(=O)C1
InChIInChI=1S/C21H22N4O2S/c1-13(20-23-17-9-5-6-10-18(17)28-20)25(2)21(27)24-16-8-4-3-7-15(16)14-11-19(26)22-12-14/h3-10,13-14H,11-12H2,1-2H3,(H,22,26)(H,24,27)
InChIKeyDEFONBWNDUAYII-UHFFFAOYSA-N
XLogP4.12
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea
CID 71900521
1-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methylurea
CID 97021619
3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid
CID 122019319
2-(2-acetamidophenoxy)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
CID 9416452
(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(carbamoylamino)-N,3-dimethylbutanamide
CID 9406511
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide
CID 8820294
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide
CID 24503789
(2R)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide
CID 9468928
(2R)-2-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethylbutanamide
CID 9468931
1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-ethoxypropyl)-1-methylurea
CID 94515003
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 11928190
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8553035

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methyl-3-[2-(5-oxopyrrolidin-3-yl)phenyl]urea?
The IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methyl-3-[2-(5-oxopyrrolidin-3-yl)phenyl]urea (CID 167802222) is 1-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methyl-3-[2-(5-oxopyrrolidin-3-yl)phenyl]urea.
What is the SMILES notation for 1-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methyl-3-[2-(5-oxopyrrolidin-3-yl)phenyl]urea?
The canonical SMILES for 1-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methyl-3-[2-(5-oxopyrrolidin-3-yl)phenyl]urea is CC(c1nc2ccccc2s1)N(C)C(=O)Nc1ccccc1C1CNC(=O)C1.
What is the InChIKey of 1-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methyl-3-[2-(5-oxopyrrolidin-3-yl)phenyl]urea?
The InChIKey is DEFONBWNDUAYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-13(20-23-17-9-5-6-10-18(17)28-20)25(2)21(27)24-16-8-4-3-7-15(16)14-11-19(26)22-12-14/h3-10,13-14H,11-12H2,1-2H3,(H,22,26)(H,24,27).
What are the key properties of 1-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methyl-3-[2-(5-oxopyrrolidin-3-yl)phenyl]urea?
1-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methyl-3-[2-(5-oxopyrrolidin-3-yl)phenyl]urea has a molecular weight of 394.50 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methyl-3-[2-(5-oxopyrrolidin-3-yl)phenyl]urea is sourced from PubChem (CID 167802222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).