1-(1,3-benzothiazol-2-yl)-3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]urea

C21H21N5OS — CID 41439102

IUPAC1-(1,3-benzothiazol-2-yl)-3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]urea
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H21N5OS/c1-14-17(15(2)26(25-14)13-16-8-4-3-5-9-16)12-22-20(27)24-21-23-18-10-6-7-11-19(18)28-21/h3-11H,12-13H2,1-2H3,(H2,22,23,24,27)
InChIKeyYBNQALQULMCLOT-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.48
Rot. Bonds5

About 1-(1,3-benzothiazol-2-yl)-3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]urea

1-(1,3-benzothiazol-2-yl)-3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]urea (PubChem CID 41439102) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]urea
PubChem CID41439102
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]urea
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H21N5OS/c1-14-17(15(2)26(25-14)13-16-8-4-3-5-9-16)12-22-20(27)24-21-23-18-10-6-7-11-19(18)28-21/h3-11H,12-13H2,1-2H3,(H2,22,23,24,27)
InChIKeyYBNQALQULMCLOT-UHFFFAOYSA-N
XLogP4.48
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzothiazol-2-yl)-3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]urea with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-ylmethoxy)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide
CID 8944534
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 86987728
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)urea
CID 27870285
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
CID 78879963
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-chlorothiophene-2-carboxamide
CID 8943603
2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-pyrazol-1-ylphenyl)urea
CID 112825576
N-(1,3-benzothiazol-2-yl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetamide
CID 5302441
1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 42733059
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea
CID 27870291
1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea
CID 41328118

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]urea (CID 41439102) is 1-(1,3-benzothiazol-2-yl)-3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]urea is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]urea?
The InChIKey is YBNQALQULMCLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-14-17(15(2)26(25-14)13-16-8-4-3-5-9-16)12-22-20(27)24-21-23-18-10-6-7-11-19(18)28-21/h3-11H,12-13H2,1-2H3,(H2,22,23,24,27).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]urea?
1-(1,3-benzothiazol-2-yl)-3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]urea has a molecular weight of 391.50 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 41439102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).