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

C31H41N5O4S2 — CID 138462886

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

propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (PubChem CID 138462886) has the molecular formula C31H41N5O4S2 and a molecular weight of 611.83 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• PubChem CID: 138462886
• Molecular Formula: C31H41N5O4S2
• Molecular Weight: 611.83 g/mol
• Exact Mass: 611.26
• IUPAC Name: propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• SMILES: CC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(NC(=O)NCc4ccccc4)cc3S(=O)NC(C)(C)C)s2)CC1
• InChI: InChI=1S/C31H41N5O4S2/c1-20(2)40-30(38)35-23-13-11-22(12-14-23)28-32-19-26(41-28)25-16-15-24(17-27(25)42(39)36-31(3,4)5)34-29(37)33-18-21-9-7-6-8-10-21/h6-10,15-17,19-20,22-23,36H,11-14,18H2,1-5H3,(H,35,38)(H2,33,34,37)
• InChIKey: OSWSGQOVJOBOEC-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 121.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.83
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (CID 138462886) is propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

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

The canonical SMILES for propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is CC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(NC(=O)NCc4ccccc4)cc3S(=O)NC(C)(C)C)s2)CC1.

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

The InChIKey is OSWSGQOVJOBOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O4S2/c1-20(2)40-30(38)35-23-13-11-22(12-14-23)28-32-19-26(41-28)25-16-15-24(17-27(25)42(39)36-31(3,4)5)34-29(37)33-18-21-9-7-6-8-10-21/h6-10,15-17,19-20,22-23,36H,11-14,18H2,1-5H3,(H,35,38)(H2,33,34,37).

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

propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate has a molecular weight of 611.83 g/mol, XLogP of 6.70, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 138462886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).