propan-2-yl carbamate;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(piperidin-1-ylmethyl)phenyl]carbamate

C29H44N4O4S — CID 169263334

About propan-2-yl carbamate;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(piperidin-1-ylmethyl)phenyl]carbamate

propan-2-yl carbamate;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(piperidin-1-ylmethyl)phenyl]carbamate (PubChem CID 169263334) has the molecular formula C29H44N4O4S and a molecular weight of 544.76 g/mol. Its IUPAC name is propan-2-yl carbamate;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(piperidin-1-ylmethyl)phenyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl carbamate;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(piperidin-1-ylmethyl)phenyl]carbamate
• PubChem CID: 169263334
• Molecular Formula: C29H44N4O4S
• Molecular Weight: 544.76 g/mol
• Exact Mass: 544.31
• IUPAC Name: propan-2-yl carbamate;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(piperidin-1-ylmethyl)phenyl]carbamate
• SMILES: CC(C)OC(=O)Nc1ccc(-c2cnc(C3CCCCC3)s2)c(CN2CCCCC2)c1.CC(C)OC(N)=O
• InChI: InChI=1S/C25H35N3O2S.C4H9NO2/c1-18(2)30-25(29)27-21-11-12-22(20(15-21)17-28-13-7-4-8-14-28)23-16-26-24(31-23)19-9-5-3-6-10-19;1-3(2)7-4(5)6/h11-12,15-16,18-19H,3-10,13-14,17H2,1-2H3,(H,27,29);3H,1-2H3,(H2,5,6)
• InChIKey: DJJRAXGOHYDRPW-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 106.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.76
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl carbamate;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(piperidin-1-ylmethyl)phenyl]carbamate (CID 169263334) is propan-2-yl carbamate;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(piperidin-1-ylmethyl)phenyl]carbamate.

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

The canonical SMILES for propan-2-yl carbamate;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(piperidin-1-ylmethyl)phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2cnc(C3CCCCC3)s2)c(CN2CCCCC2)c1.CC(C)OC(N)=O.

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

The InChIKey is DJJRAXGOHYDRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2S.C4H9NO2/c1-18(2)30-25(29)27-21-11-12-22(20(15-21)17-28-13-7-4-8-14-28)23-16-26-24(31-23)19-9-5-3-6-10-19;1-3(2)7-4(5)6/h11-12,15-16,18-19H,3-10,13-14,17H2,1-2H3,(H,27,29);3H,1-2H3,(H2,5,6).

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

propan-2-yl carbamate;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(piperidin-1-ylmethyl)phenyl]carbamate has a molecular weight of 544.76 g/mol, XLogP of 7.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl carbamate;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(piperidin-1-ylmethyl)phenyl]carbamate is sourced from PubChem (CID 169263334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).