propan-2-yl N-[4-[5-[4-[(5-cyclopropyl-2-pyridinyl)amino]-2-cyclopropylsulfonylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

C30H36N4O4S2 — CID 169228284

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

propan-2-yl N-[4-[5-[4-[(5-cyclopropyl-2-pyridinyl)amino]-2-cyclopropylsulfonylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (PubChem CID 169228284) has the molecular formula C30H36N4O4S2 and a molecular weight of 580.78 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[4-[(5-cyclopropyl-2-pyridinyl)amino]-2-cyclopropylsulfonylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[5-[4-[(5-cyclopropyl-2-pyridinyl)amino]-2-cyclopropylsulfonylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• PubChem CID: 169228284
• Molecular Formula: C30H36N4O4S2
• Molecular Weight: 580.78 g/mol
• Exact Mass: 580.22
• IUPAC Name: propan-2-yl N-[4-[5-[4-[(5-cyclopropyl-2-pyridinyl)amino]-2-cyclopropylsulfonylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• SMILES: CC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(Nc4ccc(C5CC5)cn4)cc3S(=O)(=O)C3CC3)s2)CC1
• InChI: InChI=1S/C30H36N4O4S2/c1-18(2)38-30(35)34-22-8-5-20(6-9-22)29-32-17-26(39-29)25-13-10-23(15-27(25)40(36,37)24-11-12-24)33-28-14-7-21(16-31-28)19-3-4-19/h7,10,13-20,22,24H,3-6,8-9,11-12H2,1-2H3,(H,31,33)(H,34,35)
• InChIKey: IAFYUEDYFKSXCS-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.78
LogP ≤ 5	6.92
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-[4-[(5-cyclopropyl-2-pyridinyl)amino]-2-cyclopropylsulfonylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The IUPAC name of propan-2-yl N-[4-[5-[4-[(5-cyclopropyl-2-pyridinyl)amino]-2-cyclopropylsulfonylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (CID 169228284) is propan-2-yl N-[4-[5-[4-[(5-cyclopropyl-2-pyridinyl)amino]-2-cyclopropylsulfonylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

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

The canonical SMILES for propan-2-yl N-[4-[5-[4-[(5-cyclopropyl-2-pyridinyl)amino]-2-cyclopropylsulfonylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is CC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(Nc4ccc(C5CC5)cn4)cc3S(=O)(=O)C3CC3)s2)CC1.

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

The InChIKey is IAFYUEDYFKSXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S2/c1-18(2)38-30(35)34-22-8-5-20(6-9-22)29-32-17-26(39-29)25-13-10-23(15-27(25)40(36,37)24-11-12-24)33-28-14-7-21(16-31-28)19-3-4-19/h7,10,13-20,22,24H,3-6,8-9,11-12H2,1-2H3,(H,31,33)(H,34,35).

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

propan-2-yl N-[4-[5-[4-[(5-cyclopropyl-2-pyridinyl)amino]-2-cyclopropylsulfonylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate has a molecular weight of 580.78 g/mol, XLogP of 6.92, 9 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-[4-[(5-cyclopropyl-2-pyridinyl)amino]-2-cyclopropylsulfonylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 169228284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).