propan-2-yl N-[4-[5-[4-[(benzylamino)oxyamino]-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

C30H41N5O4S2 — CID 167083709

About propan-2-yl N-[4-[5-[4-[(benzylamino)oxyamino]-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

propan-2-yl N-[4-[5-[4-[(benzylamino)oxyamino]-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (PubChem CID 167083709) has the molecular formula C30H41N5O4S2 and a molecular weight of 599.82 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[4-[(benzylamino)oxyamino]-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[5-[4-[(benzylamino)oxyamino]-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• PubChem CID: 167083709
• Molecular Formula: C30H41N5O4S2
• Molecular Weight: 599.82 g/mol
• Exact Mass: 599.26
• IUPAC Name: propan-2-yl N-[4-[5-[4-[(benzylamino)oxyamino]-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• SMILES: CC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(NONCc4ccccc4)cc3S(=O)NC(C)(C)C)s2)CC1
• InChI: InChI=1S/C30H41N5O4S2/c1-20(2)38-29(36)33-23-13-11-22(12-14-23)28-31-19-26(40-28)25-16-15-24(17-27(25)41(37)35-30(3,4)5)34-39-32-18-21-9-7-6-8-10-21/h6-10,15-17,19-20,22-23,32,34-35H,11-14,18H2,1-5H3,(H,33,36)
• InChIKey: NLMWBHMUCQSKQM-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 113.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.82
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[5-[4-[(benzylamino)oxyamino]-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The IUPAC name of propan-2-yl N-[4-[5-[4-[(benzylamino)oxyamino]-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (CID 167083709) is propan-2-yl N-[4-[5-[4-[(benzylamino)oxyamino]-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

What is the SMILES notation for propan-2-yl N-[4-[5-[4-[(benzylamino)oxyamino]-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The canonical SMILES for propan-2-yl N-[4-[5-[4-[(benzylamino)oxyamino]-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is CC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(NONCc4ccccc4)cc3S(=O)NC(C)(C)C)s2)CC1.

What is the InChIKey of propan-2-yl N-[4-[5-[4-[(benzylamino)oxyamino]-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The InChIKey is NLMWBHMUCQSKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O4S2/c1-20(2)38-29(36)33-23-13-11-22(12-14-23)28-31-19-26(40-28)25-16-15-24(17-27(25)41(37)35-30(3,4)5)34-39-32-18-21-9-7-6-8-10-21/h6-10,15-17,19-20,22-23,32,34-35H,11-14,18H2,1-5H3,(H,33,36).

What are the key properties of propan-2-yl N-[4-[5-[4-[(benzylamino)oxyamino]-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

propan-2-yl N-[4-[5-[4-[(benzylamino)oxyamino]-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate has a molecular weight of 599.82 g/mol, XLogP of 6.43, 11 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-[(benzylamino)oxyamino]-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 167083709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).