propan-2-yl N-[4-[5-[2-(2,2-dimethylpropylsulfonyl)-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

C31H41N5O5S2 — CID 155158279

About propan-2-yl N-[4-[5-[2-(2,2-dimethylpropylsulfonyl)-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

propan-2-yl N-[4-[5-[2-(2,2-dimethylpropylsulfonyl)-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (PubChem CID 155158279) has the molecular formula C31H41N5O5S2 and a molecular weight of 627.83 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[2-(2,2-dimethylpropylsulfonyl)-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[5-[2-(2,2-dimethylpropylsulfonyl)-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• PubChem CID: 155158279
• Molecular Formula: C31H41N5O5S2
• Molecular Weight: 627.83 g/mol
• Exact Mass: 627.25
• IUPAC Name: propan-2-yl N-[4-[5-[2-(2,2-dimethylpropylsulfonyl)-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• SMILES: CC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(NC(=O)NCc4cccnc4)cc3S(=O)(=O)CC(C)(C)C)s2)CC1
• InChI: InChI=1S/C31H41N5O5S2/c1-20(2)41-30(38)36-23-10-8-22(9-11-23)28-33-18-26(42-28)25-13-12-24(15-27(25)43(39,40)19-31(3,4)5)35-29(37)34-17-21-7-6-14-32-16-21/h6-7,12-16,18,20,22-23H,8-11,17,19H2,1-5H3,(H,36,38)(H2,34,35,37)
• InChIKey: TZPLWXSXZDILBL-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 139.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.83
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[5-[2-(2,2-dimethylpropylsulfonyl)-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The IUPAC name of propan-2-yl N-[4-[5-[2-(2,2-dimethylpropylsulfonyl)-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (CID 155158279) is propan-2-yl N-[4-[5-[2-(2,2-dimethylpropylsulfonyl)-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

What is the SMILES notation for propan-2-yl N-[4-[5-[2-(2,2-dimethylpropylsulfonyl)-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The canonical SMILES for propan-2-yl N-[4-[5-[2-(2,2-dimethylpropylsulfonyl)-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is CC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(NC(=O)NCc4cccnc4)cc3S(=O)(=O)CC(C)(C)C)s2)CC1.

What is the InChIKey of propan-2-yl N-[4-[5-[2-(2,2-dimethylpropylsulfonyl)-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The InChIKey is TZPLWXSXZDILBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O5S2/c1-20(2)41-30(38)36-23-10-8-22(9-11-23)28-33-18-26(42-28)25-13-12-24(15-27(25)43(39,40)19-31(3,4)5)35-29(37)34-17-21-7-6-14-32-16-21/h6-7,12-16,18,20,22-23H,8-11,17,19H2,1-5H3,(H,36,38)(H2,34,35,37).

What are the key properties of propan-2-yl N-[4-[5-[2-(2,2-dimethylpropylsulfonyl)-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

propan-2-yl N-[4-[5-[2-(2,2-dimethylpropylsulfonyl)-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate has a molecular weight of 627.83 g/mol, XLogP of 6.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[5-[2-(2,2-dimethylpropylsulfonyl)-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 155158279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).