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

C28H36N6O3S2 — CID 166513590

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

propan-2-yl N-[4-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (PubChem CID 166513590) has the molecular formula C28H36N6O3S2 and a molecular weight of 568.77 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• PubChem CID: 166513590
• Molecular Formula: C28H36N6O3S2
• Molecular Weight: 568.77 g/mol
• Exact Mass: 568.23
• IUPAC Name: propan-2-yl N-[4-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• SMILES: [H]N=S(=O)(c1cc(Nc2cc(C3CC3)[nH]n2)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1)C1CC1
• InChI: InChI=1S/C28H36N6O3S2/c1-16(2)37-28(35)32-19-7-5-18(6-8-19)27-30-15-24(38-27)22-12-9-20(13-25(22)39(29,36)21-10-11-21)31-26-14-23(33-34-26)17-3-4-17/h9,12-19,21,29H,3-8,10-11H2,1-2H3,(H,32,35)(H2,31,33,34)
• InChIKey: CZVOTUOKSQUPSX-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 132.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.77
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl N-[4-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (CID 166513590) is propan-2-yl N-[4-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

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

The canonical SMILES for propan-2-yl N-[4-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is [H]N=S(=O)(c1cc(Nc2cc(C3CC3)[nH]n2)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1)C1CC1.

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

The InChIKey is CZVOTUOKSQUPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3S2/c1-16(2)37-28(35)32-19-7-5-18(6-8-19)27-30-15-24(38-27)22-12-9-20(13-25(22)39(29,36)21-10-11-21)31-26-14-23(33-34-26)17-3-4-17/h9,12-19,21,29H,3-8,10-11H2,1-2H3,(H,32,35)(H2,31,33,34).

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

propan-2-yl N-[4-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate has a molecular weight of 568.77 g/mol, XLogP of 6.88, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(cyclopropylsulfonimidoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 166513590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).