propan-2-yl N-[4-[5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxetan-3-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

C26H33N5O5S2 — CID 166513633

About propan-2-yl N-[4-[5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxetan-3-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

propan-2-yl N-[4-[5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxetan-3-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (PubChem CID 166513633) has the molecular formula C26H33N5O5S2 and a molecular weight of 559.71 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxetan-3-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxetan-3-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• PubChem CID: 166513633
• Molecular Formula: C26H33N5O5S2
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.19
• IUPAC Name: propan-2-yl N-[4-[5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxetan-3-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• SMILES: Cc1cc(Nc2ccc(-c3cnc(C4CCC(NC(=O)OC(C)C)CC4)s3)c(S(=O)(=O)C3COC3)c2)n[nH]1
• InChI: InChI=1S/C26H33N5O5S2/c1-15(2)36-26(32)29-18-6-4-17(5-7-18)25-27-12-22(37-25)21-9-8-19(28-24-10-16(3)30-31-24)11-23(21)38(33,34)20-13-35-14-20/h8-12,15,17-18,20H,4-7,13-14H2,1-3H3,(H,29,32)(H2,28,30,31)
• InChIKey: MAKNKGJGNLPFSE-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxetan-3-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The IUPAC name of propan-2-yl N-[4-[5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxetan-3-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (CID 166513633) is propan-2-yl N-[4-[5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxetan-3-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

What is the SMILES notation for propan-2-yl N-[4-[5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxetan-3-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The canonical SMILES for propan-2-yl N-[4-[5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxetan-3-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is Cc1cc(Nc2ccc(-c3cnc(C4CCC(NC(=O)OC(C)C)CC4)s3)c(S(=O)(=O)C3COC3)c2)n[nH]1.

What is the InChIKey of propan-2-yl N-[4-[5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxetan-3-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The InChIKey is MAKNKGJGNLPFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5S2/c1-15(2)36-26(32)29-18-6-4-17(5-7-18)25-27-12-22(37-25)21-9-8-19(28-24-10-16(3)30-31-24)11-23(21)38(33,34)20-13-35-14-20/h8-12,15,17-18,20H,4-7,13-14H2,1-3H3,(H,29,32)(H2,28,30,31).

What are the key properties of propan-2-yl N-[4-[5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxetan-3-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

propan-2-yl N-[4-[5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxetan-3-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate has a molecular weight of 559.71 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(oxetan-3-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 166513633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).