2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-propan-2-yloxycyclohexyl)acetamide

C30H45ClN4O3 — CID 172764471

IUPAC2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-propan-2-yloxycyclohexyl)acetamide
SMILESCC(C)OC1CCC(C(C(N)=O)C2CCC(CCN3CCN(c4noc5cc(Cl)ccc45)CC3)CC2)CC1
InChIInChI=1S/C30H45ClN4O3/c1-20(2)37-25-10-7-23(8-11-25)28(29(32)36)22-5-3-21(4-6-22)13-14-34-15-17-35(18-16-34)30-26-12-9-24(31)19-27(26)38-33-30/h9,12,19-23,25,28H,3-8,10-11,13-18H2,1-2H3,(H2,32,36)
InChIKeyMCXSFJPBQCVZHF-UHFFFAOYSA-N
MW545.17 g/mol
LogP5.89
Rot. Bonds9

About 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-propan-2-yloxycyclohexyl)acetamide

2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-propan-2-yloxycyclohexyl)acetamide (PubChem CID 172764471) has the molecular formula C30H45ClN4O3 and a molecular weight of 545.17 g/mol. Its IUPAC name is 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-propan-2-yloxycyclohexyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-propan-2-yloxycyclohexyl)acetamide
PubChem CID172764471
Molecular FormulaC30H45ClN4O3
Molecular Weight545.17 g/mol
Exact Mass544.32
IUPAC Name2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-propan-2-yloxycyclohexyl)acetamide
SMILESCC(C)OC1CCC(C(C(N)=O)C2CCC(CCN3CCN(c4noc5cc(Cl)ccc45)CC3)CC2)CC1
InChIInChI=1S/C30H45ClN4O3/c1-20(2)37-25-10-7-23(8-11-25)28(29(32)36)22-5-3-21(4-6-22)13-14-34-15-17-35(18-16-34)30-26-12-9-24(31)19-27(26)38-33-30/h9,12,19-23,25,28H,3-8,10-11,13-18H2,1-2H3,(H2,32,36)
InChIKeyMCXSFJPBQCVZHF-UHFFFAOYSA-N
XLogP5.89
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.17
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-propan-2-yloxycyclohexyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-propan-2-yloxycyclohexyl)acetamide?
The IUPAC name of 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-propan-2-yloxycyclohexyl)acetamide (CID 172764471) is 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-propan-2-yloxycyclohexyl)acetamide.
What is the SMILES notation for 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-propan-2-yloxycyclohexyl)acetamide?
The canonical SMILES for 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-propan-2-yloxycyclohexyl)acetamide is CC(C)OC1CCC(C(C(N)=O)C2CCC(CCN3CCN(c4noc5cc(Cl)ccc45)CC3)CC2)CC1.
What is the InChIKey of 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-propan-2-yloxycyclohexyl)acetamide?
The InChIKey is MCXSFJPBQCVZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45ClN4O3/c1-20(2)37-25-10-7-23(8-11-25)28(29(32)36)22-5-3-21(4-6-22)13-14-34-15-17-35(18-16-34)30-26-12-9-24(31)19-27(26)38-33-30/h9,12,19-23,25,28H,3-8,10-11,13-18H2,1-2H3,(H2,32,36).
What are the key properties of 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-propan-2-yloxycyclohexyl)acetamide?
2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-propan-2-yloxycyclohexyl)acetamide has a molecular weight of 545.17 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-propan-2-yloxycyclohexyl)acetamide is sourced from PubChem (CID 172764471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).