propan-2-yl N-[4-[5-[2-(cyclopropylsulfonimidoyl)-4-[(6-methoxy-3-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

C28H35N5O4S2 — CID 166513550

About propan-2-yl N-[4-[5-[2-(cyclopropylsulfonimidoyl)-4-[(6-methoxy-3-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

propan-2-yl N-[4-[5-[2-(cyclopropylsulfonimidoyl)-4-[(6-methoxy-3-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (PubChem CID 166513550) has the molecular formula C28H35N5O4S2 and a molecular weight of 569.75 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[2-(cyclopropylsulfonimidoyl)-4-[(6-methoxy-3-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[5-[2-(cyclopropylsulfonimidoyl)-4-[(6-methoxy-3-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• PubChem CID: 166513550
• Molecular Formula: C28H35N5O4S2
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.21
• IUPAC Name: propan-2-yl N-[4-[5-[2-(cyclopropylsulfonimidoyl)-4-[(6-methoxy-3-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• SMILES: [H]N=S(=O)(c1cc(Nc2ccc(OC)nc2)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1)C1CC1
• InChI: InChI=1S/C28H35N5O4S2/c1-17(2)37-28(34)33-19-6-4-18(5-7-19)27-31-16-24(38-27)23-12-8-20(14-25(23)39(29,35)22-10-11-22)32-21-9-13-26(36-3)30-15-21/h8-9,12-19,22,29,32H,4-7,10-11H2,1-3H3,(H,33,34)
• InChIKey: ALTBSPOZPPZBRI-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 126.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	6.69
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-[2-(cyclopropylsulfonimidoyl)-4-[(6-methoxy-3-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The IUPAC name of propan-2-yl N-[4-[5-[2-(cyclopropylsulfonimidoyl)-4-[(6-methoxy-3-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (CID 166513550) is propan-2-yl N-[4-[5-[2-(cyclopropylsulfonimidoyl)-4-[(6-methoxy-3-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

What is the SMILES notation for propan-2-yl N-[4-[5-[2-(cyclopropylsulfonimidoyl)-4-[(6-methoxy-3-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The canonical SMILES for propan-2-yl N-[4-[5-[2-(cyclopropylsulfonimidoyl)-4-[(6-methoxy-3-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is [H]N=S(=O)(c1cc(Nc2ccc(OC)nc2)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1)C1CC1.

What is the InChIKey of propan-2-yl N-[4-[5-[2-(cyclopropylsulfonimidoyl)-4-[(6-methoxy-3-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The InChIKey is ALTBSPOZPPZBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4S2/c1-17(2)37-28(34)33-19-6-4-18(5-7-19)27-31-16-24(38-27)23-12-8-20(14-25(23)39(29,35)22-10-11-22)32-21-9-13-26(36-3)30-15-21/h8-9,12-19,22,29,32H,4-7,10-11H2,1-3H3,(H,33,34).

What are the key properties of propan-2-yl N-[4-[5-[2-(cyclopropylsulfonimidoyl)-4-[(6-methoxy-3-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

propan-2-yl N-[4-[5-[2-(cyclopropylsulfonimidoyl)-4-[(6-methoxy-3-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate has a molecular weight of 569.75 g/mol, XLogP of 6.69, 9 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-[2-(cyclopropylsulfonimidoyl)-4-[(6-methoxy-3-pyridinyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 166513550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).