1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea

C20H20N4O2S — CID 55698261

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESO=C(NCc1nc2ccccc2s1)Nc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C20H20N4O2S/c25-19(24-11-3-4-12-24)14-7-9-15(10-8-14)22-20(26)21-13-18-23-16-5-1-2-6-17(16)27-18/h1-2,5-10H,3-4,11-13H2,(H2,21,22,26)
InChIKeyKBDYSXOZCGPVHW-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.85
Rot. Bonds4

About 1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea

1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea (PubChem CID 55698261) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
PubChem CID55698261
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESO=C(NCc1nc2ccccc2s1)Nc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C20H20N4O2S/c25-19(24-11-3-4-12-24)14-7-9-15(10-8-14)22-20(26)21-13-18-23-16-5-1-2-6-17(16)27-18/h1-2,5-10H,3-4,11-13H2,(H2,21,22,26)
InChIKeyKBDYSXOZCGPVHW-UHFFFAOYSA-N
XLogP3.85
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea
CID 55696785
[4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea
CID 78777861
1-[4-(azepane-1-carbonyl)phenyl]-3-[(2-chlorophenyl)methyl]urea
CID 52667072
1-(1,3-benzothiazol-2-ylmethyl)-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]urea
CID 166182090
1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55695776
1-N-(1,3-benzothiazol-2-ylmethyl)-4-N-phenylpiperidine-1,4-dicarboxamide
CID 36900031
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 47015050
1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzothiazol-2-ylmethyl)urea
CID 100836004
N-(1,3-benzothiazol-2-ylmethyl)cyclopropanecarboxamide
CID 18110639
[4-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentanecarbonyl]piperazin-1-yl]-phenylmethanone
CID 39948999
1-(1,3-benzothiazol-2-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 47018268

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea (CID 55698261) is 1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea is O=C(NCc1nc2ccccc2s1)Nc1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea?
The InChIKey is KBDYSXOZCGPVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c25-19(24-11-3-4-12-24)14-7-9-15(10-8-14)22-20(26)21-13-18-23-16-5-1-2-6-17(16)27-18/h1-2,5-10H,3-4,11-13H2,(H2,21,22,26).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea?
1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea has a molecular weight of 380.47 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 55698261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).