1-benzyl-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea

C20H25N5OS — CID 72864485

IUPAC1-benzyl-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1cc(NC(=O)N(Cc2ccccc2)Cc2scnc2C)n(C(C)C)n1
InChIInChI=1S/C20H25N5OS/c1-14(2)25-19(10-15(3)23-25)22-20(26)24(11-17-8-6-5-7-9-17)12-18-16(4)21-13-27-18/h5-10,13-14H,11-12H2,1-4H3,(H,22,26)
InChIKeyLTBMTHLMSYQEJJ-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.77
Rot. Bonds6

About 1-benzyl-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea

1-benzyl-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 72864485) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-benzyl-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
PubChem CID72864485
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name1-benzyl-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1cc(NC(=O)N(Cc2ccccc2)Cc2scnc2C)n(C(C)C)n1
InChIInChI=1S/C20H25N5OS/c1-14(2)25-19(10-15(3)23-25)22-20(26)24(11-17-8-6-5-7-9-17)12-18-16(4)21-13-27-18/h5-10,13-14H,11-12H2,1-4H3,(H,22,26)
InChIKeyLTBMTHLMSYQEJJ-UHFFFAOYSA-N
XLogP4.77
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 1-benzyl-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea (CID 72864485) is 1-benzyl-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 1-benzyl-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 1-benzyl-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea is Cc1cc(NC(=O)N(Cc2ccccc2)Cc2scnc2C)n(C(C)C)n1.
What is the InChIKey of 1-benzyl-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is LTBMTHLMSYQEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-14(2)25-19(10-15(3)23-25)22-20(26)24(11-17-8-6-5-7-9-17)12-18-16(4)21-13-27-18/h5-10,13-14H,11-12H2,1-4H3,(H,22,26).
What are the key properties of 1-benzyl-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
1-benzyl-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 383.52 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 72864485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).