1-[(1-methylpyrazol-4-yl)methyl]-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea

C15H21N5OS — CID 129335887

About 1-[(1-methylpyrazol-4-yl)methyl]-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea

1-[(1-methylpyrazol-4-yl)methyl]-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea (PubChem CID 129335887) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-4-yl)methyl]-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[(1-methylpyrazol-4-yl)methyl]-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
• PubChem CID: 129335887
• Molecular Formula: C15H21N5OS
• Molecular Weight: 319.43 g/mol
• Exact Mass: 319.15
• IUPAC Name: 1-[(1-methylpyrazol-4-yl)methyl]-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
• SMILES: Cc1nc2c(s1)CCC[C@H]2CNC(=O)NCc1cnn(C)c1
• InChI: InChI=1S/C15H21N5OS/c1-10-19-14-12(4-3-5-13(14)22-10)8-17-15(21)16-6-11-7-18-20(2)9-11/h7,9,12H,3-6,8H2,1-2H3,(H2,16,17,21)/t12-/m0/s1
• InChIKey: PUGFQFGNIFPVMM-LBPRGKRZSA-N
• XLogP: 2.10
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.43
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea?

The IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea (CID 129335887) is 1-[(1-methylpyrazol-4-yl)methyl]-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea.

What is the SMILES notation for 1-[(1-methylpyrazol-4-yl)methyl]-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea?

The canonical SMILES for 1-[(1-methylpyrazol-4-yl)methyl]-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea is Cc1nc2c(s1)CCC[C@H]2CNC(=O)NCc1cnn(C)c1.

What is the InChIKey of 1-[(1-methylpyrazol-4-yl)methyl]-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea?

The InChIKey is PUGFQFGNIFPVMM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-10-19-14-12(4-3-5-13(14)22-10)8-17-15(21)16-6-11-7-18-20(2)9-11/h7,9,12H,3-6,8H2,1-2H3,(H2,16,17,21)/t12-/m0/s1.

What are the key properties of 1-[(1-methylpyrazol-4-yl)methyl]-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea?

1-[(1-methylpyrazol-4-yl)methyl]-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea has a molecular weight of 319.43 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-methylpyrazol-4-yl)methyl]-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea is sourced from PubChem (CID 129335887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).