1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea

C22H24N4O2S — CID 108876995

IUPAC1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
SMILESCc1ccc2nc(-c3ccc(NC(=O)NC4CC(=O)N(C(C)C)C4)cc3)sc2c1
InChIInChI=1S/C22H24N4O2S/c1-13(2)26-12-17(11-20(26)27)24-22(28)23-16-7-5-15(6-8-16)21-25-18-9-4-14(3)10-19(18)29-21/h4-10,13,17H,11-12H2,1-3H3,(H2,23,24,28)
InChIKeyLWLKZYWHRXAORU-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.40
Rot. Bonds4

About 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea (PubChem CID 108876995) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea.

Molecular Properties

Compound Name1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
PubChem CID108876995
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
SMILESCc1ccc2nc(-c3ccc(NC(=O)NC4CC(=O)N(C(C)C)C4)cc3)sc2c1
InChIInChI=1S/C22H24N4O2S/c1-13(2)26-12-17(11-20(26)27)24-22(28)23-16-7-5-15(6-8-16)21-25-18-9-4-14(3)10-19(18)29-21/h4-10,13,17H,11-12H2,1-3H3,(H2,23,24,28)
InChIKeyLWLKZYWHRXAORU-UHFFFAOYSA-N
XLogP4.40
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
The IUPAC name of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea (CID 108876995) is 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea.
What is the SMILES notation for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
The canonical SMILES for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea is Cc1ccc2nc(-c3ccc(NC(=O)NC4CC(=O)N(C(C)C)C4)cc3)sc2c1.
What is the InChIKey of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
The InChIKey is LWLKZYWHRXAORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-13(2)26-12-17(11-20(26)27)24-22(28)23-16-7-5-15(6-8-16)21-25-18-9-4-14(3)10-19(18)29-21/h4-10,13,17H,11-12H2,1-3H3,(H2,23,24,28).
What are the key properties of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea has a molecular weight of 408.53 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea is sourced from PubChem (CID 108876995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).