tert-butyl 4-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-(propan-2-yloxycarbonylamino)phenyl]piperazine-1-carboxylate;propan-2-yl carbamate

C32H49N5O6S — CID 169263449

About tert-butyl 4-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-(propan-2-yloxycarbonylamino)phenyl]piperazine-1-carboxylate;propan-2-yl carbamate

tert-butyl 4-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-(propan-2-yloxycarbonylamino)phenyl]piperazine-1-carboxylate;propan-2-yl carbamate (PubChem CID 169263449) has the molecular formula C32H49N5O6S and a molecular weight of 631.84 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-(propan-2-yloxycarbonylamino)phenyl]piperazine-1-carboxylate;propan-2-yl carbamate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-(propan-2-yloxycarbonylamino)phenyl]piperazine-1-carboxylate;propan-2-yl carbamate
• PubChem CID: 169263449
• Molecular Formula: C32H49N5O6S
• Molecular Weight: 631.84 g/mol
• Exact Mass: 631.34
• IUPAC Name: tert-butyl 4-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-(propan-2-yloxycarbonylamino)phenyl]piperazine-1-carboxylate;propan-2-yl carbamate
• SMILES: CC(C)OC(=O)Nc1ccc(-c2cnc(C3CCCCC3)s2)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1.CC(C)OC(N)=O
• InChI: InChI=1S/C28H40N4O4S.C4H9NO2/c1-19(2)35-26(33)30-21-11-12-22(24-18-29-25(37-24)20-9-7-6-8-10-20)23(17-21)31-13-15-32(16-14-31)27(34)36-28(3,4)5;1-3(2)7-4(5)6/h11-12,17-20H,6-10,13-16H2,1-5H3,(H,30,33);3H,1-2H3,(H2,5,6)
• InChIKey: KDNAIVLIEZMVKL-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 136.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.84
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-(propan-2-yloxycarbonylamino)phenyl]piperazine-1-carboxylate;propan-2-yl carbamate?

The IUPAC name of tert-butyl 4-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-(propan-2-yloxycarbonylamino)phenyl]piperazine-1-carboxylate;propan-2-yl carbamate (CID 169263449) is tert-butyl 4-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-(propan-2-yloxycarbonylamino)phenyl]piperazine-1-carboxylate;propan-2-yl carbamate.

What is the SMILES notation for tert-butyl 4-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-(propan-2-yloxycarbonylamino)phenyl]piperazine-1-carboxylate;propan-2-yl carbamate?

The canonical SMILES for tert-butyl 4-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-(propan-2-yloxycarbonylamino)phenyl]piperazine-1-carboxylate;propan-2-yl carbamate is CC(C)OC(=O)Nc1ccc(-c2cnc(C3CCCCC3)s2)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1.CC(C)OC(N)=O.

What is the InChIKey of tert-butyl 4-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-(propan-2-yloxycarbonylamino)phenyl]piperazine-1-carboxylate;propan-2-yl carbamate?

The InChIKey is KDNAIVLIEZMVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O4S.C4H9NO2/c1-19(2)35-26(33)30-21-11-12-22(24-18-29-25(37-24)20-9-7-6-8-10-20)23(17-21)31-13-15-32(16-14-31)27(34)36-28(3,4)5;1-3(2)7-4(5)6/h11-12,17-20H,6-10,13-16H2,1-5H3,(H,30,33);3H,1-2H3,(H2,5,6).

What are the key properties of tert-butyl 4-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-(propan-2-yloxycarbonylamino)phenyl]piperazine-1-carboxylate;propan-2-yl carbamate?

tert-butyl 4-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-(propan-2-yloxycarbonylamino)phenyl]piperazine-1-carboxylate;propan-2-yl carbamate has a molecular weight of 631.84 g/mol, XLogP of 7.36, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-(propan-2-yloxycarbonylamino)phenyl]piperazine-1-carboxylate;propan-2-yl carbamate is sourced from PubChem (CID 169263449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).