propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-[(5-methyl-2-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

C28H34N4O4S2 — CID 167262093

About propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-[(5-methyl-2-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-[(5-methyl-2-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (PubChem CID 167262093) has the molecular formula C28H34N4O4S2 and a molecular weight of 554.74 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-[(5-methyl-2-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-[(5-methyl-2-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• PubChem CID: 167262093
• Molecular Formula: C28H34N4O4S2
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.20
• IUPAC Name: propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-[(5-methyl-2-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• SMILES: Cc1ccc(Nc2ccc(-c3cnc(C4CCC(NC(=O)OC(C)C)CC4)s3)c(S(=O)(=O)C3CC3)c2)nc1
• InChI: InChI=1S/C28H34N4O4S2/c1-17(2)36-28(33)32-20-7-5-19(6-8-20)27-30-16-24(37-27)23-12-9-21(31-26-13-4-18(3)15-29-26)14-25(23)38(34,35)22-10-11-22/h4,9,12-17,19-20,22H,5-8,10-11H2,1-3H3,(H,29,31)(H,32,33)
• InChIKey: SZWHMNJUNSLVSH-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-[(5-methyl-2-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (CID 167262093) is propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-[(5-methyl-2-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

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

The canonical SMILES for propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-[(5-methyl-2-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is Cc1ccc(Nc2ccc(-c3cnc(C4CCC(NC(=O)OC(C)C)CC4)s3)c(S(=O)(=O)C3CC3)c2)nc1.

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

The InChIKey is SZWHMNJUNSLVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S2/c1-17(2)36-28(33)32-20-7-5-19(6-8-20)27-30-16-24(37-27)23-12-9-21(31-26-13-4-18(3)15-29-26)14-25(23)38(34,35)22-10-11-22/h4,9,12-17,19-20,22H,5-8,10-11H2,1-3H3,(H,29,31)(H,32,33).

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

propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-[(5-methyl-2-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate has a molecular weight of 554.74 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-[(5-methyl-2-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 167262093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).