1,1-dimethyl-3-[4-[2-[4-(6-morpholin-4-yl-4-thiophen-2-yl-2-pyridinyl)piperazin-1-yl]ethyl]cyclohexyl]urea

C28H42N6O2S — CID 169009082

IUPAC1,1-dimethyl-3-[4-[2-[4-(6-morpholin-4-yl-4-thiophen-2-yl-2-pyridinyl)piperazin-1-yl]ethyl]cyclohexyl]urea
SMILESCN(C)C(=O)NC1CCC(CCN2CCN(c3cc(-c4cccs4)cc(N4CCOCC4)n3)CC2)CC1
InChIInChI=1S/C28H42N6O2S/c1-31(2)28(35)29-24-7-5-22(6-8-24)9-10-32-11-13-33(14-12-32)26-20-23(25-4-3-19-37-25)21-27(30-26)34-15-17-36-18-16-34/h3-4,19-22,24H,5-18H2,1-2H3,(H,29,35)
InChIKeyCEWHPHKPKKMZDV-UHFFFAOYSA-N
MW526.75 g/mol
LogP3.99
Rot. Bonds7

About 1,1-dimethyl-3-[4-[2-[4-(6-morpholin-4-yl-4-thiophen-2-yl-2-pyridinyl)piperazin-1-yl]ethyl]cyclohexyl]urea

1,1-dimethyl-3-[4-[2-[4-(6-morpholin-4-yl-4-thiophen-2-yl-2-pyridinyl)piperazin-1-yl]ethyl]cyclohexyl]urea (PubChem CID 169009082) has the molecular formula C28H42N6O2S and a molecular weight of 526.75 g/mol. Its IUPAC name is 1,1-dimethyl-3-[4-[2-[4-(6-morpholin-4-yl-4-thiophen-2-yl-2-pyridinyl)piperazin-1-yl]ethyl]cyclohexyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[4-[2-[4-(6-morpholin-4-yl-4-thiophen-2-yl-2-pyridinyl)piperazin-1-yl]ethyl]cyclohexyl]urea
PubChem CID169009082
Molecular FormulaC28H42N6O2S
Molecular Weight526.75 g/mol
Exact Mass526.31
IUPAC Name1,1-dimethyl-3-[4-[2-[4-(6-morpholin-4-yl-4-thiophen-2-yl-2-pyridinyl)piperazin-1-yl]ethyl]cyclohexyl]urea
SMILESCN(C)C(=O)NC1CCC(CCN2CCN(c3cc(-c4cccs4)cc(N4CCOCC4)n3)CC2)CC1
InChIInChI=1S/C28H42N6O2S/c1-31(2)28(35)29-24-7-5-22(6-8-24)9-10-32-11-13-33(14-12-32)26-20-23(25-4-3-19-37-25)21-27(30-26)34-15-17-36-18-16-34/h3-4,19-22,24H,5-18H2,1-2H3,(H,29,35)
InChIKeyCEWHPHKPKKMZDV-UHFFFAOYSA-N
XLogP3.99
TPSA64.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.75
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1,1-dimethyl-3-[4-[2-[4-(6-morpholin-4-yl-4-thiophen-2-yl-2-pyridinyl)piperazin-1-yl]ethyl]cyclohexyl]urea 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 1,1-dimethyl-3-[4-[2-[4-(6-morpholin-4-yl-4-thiophen-2-yl-2-pyridinyl)piperazin-1-yl]ethyl]cyclohexyl]urea?
The IUPAC name of 1,1-dimethyl-3-[4-[2-[4-(6-morpholin-4-yl-4-thiophen-2-yl-2-pyridinyl)piperazin-1-yl]ethyl]cyclohexyl]urea (CID 169009082) is 1,1-dimethyl-3-[4-[2-[4-(6-morpholin-4-yl-4-thiophen-2-yl-2-pyridinyl)piperazin-1-yl]ethyl]cyclohexyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[4-[2-[4-(6-morpholin-4-yl-4-thiophen-2-yl-2-pyridinyl)piperazin-1-yl]ethyl]cyclohexyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[4-[2-[4-(6-morpholin-4-yl-4-thiophen-2-yl-2-pyridinyl)piperazin-1-yl]ethyl]cyclohexyl]urea is CN(C)C(=O)NC1CCC(CCN2CCN(c3cc(-c4cccs4)cc(N4CCOCC4)n3)CC2)CC1.
What is the InChIKey of 1,1-dimethyl-3-[4-[2-[4-(6-morpholin-4-yl-4-thiophen-2-yl-2-pyridinyl)piperazin-1-yl]ethyl]cyclohexyl]urea?
The InChIKey is CEWHPHKPKKMZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O2S/c1-31(2)28(35)29-24-7-5-22(6-8-24)9-10-32-11-13-33(14-12-32)26-20-23(25-4-3-19-37-25)21-27(30-26)34-15-17-36-18-16-34/h3-4,19-22,24H,5-18H2,1-2H3,(H,29,35).
What are the key properties of 1,1-dimethyl-3-[4-[2-[4-(6-morpholin-4-yl-4-thiophen-2-yl-2-pyridinyl)piperazin-1-yl]ethyl]cyclohexyl]urea?
1,1-dimethyl-3-[4-[2-[4-(6-morpholin-4-yl-4-thiophen-2-yl-2-pyridinyl)piperazin-1-yl]ethyl]cyclohexyl]urea has a molecular weight of 526.75 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[4-[2-[4-(6-morpholin-4-yl-4-thiophen-2-yl-2-pyridinyl)piperazin-1-yl]ethyl]cyclohexyl]urea is sourced from PubChem (CID 169009082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).