N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide

C35H44N4O2S — CID 142430400

About N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide

N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide (PubChem CID 142430400) has the molecular formula C35H44N4O2S and a molecular weight of 584.83 g/mol. Its IUPAC name is N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide
• PubChem CID: 142430400
• Molecular Formula: C35H44N4O2S
• Molecular Weight: 584.83 g/mol
• Exact Mass: 584.32
• IUPAC Name: N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide
• SMILES: CN(C)c1ccc(C23CCC(CN(C(=O)C4CCC(O)CC4)c4cccc(-c5cnc(C6CC6)s5)c4)(CC2)CC3)cn1
• InChI: InChI=1S/C35H44N4O2S/c1-38(2)31-13-10-27(21-36-31)35-17-14-34(15-18-35,16-19-35)23-39(33(41)25-8-11-29(40)12-9-25)28-5-3-4-26(20-28)30-22-37-32(42-30)24-6-7-24/h3-5,10,13,20-22,24-25,29,40H,6-9,11-12,14-19,23H2,1-2H3
• InChIKey: SQQDDBOGWTVLPM-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.83
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide?

The IUPAC name of N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide (CID 142430400) is N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide.

What is the SMILES notation for N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide?

The canonical SMILES for N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide is CN(C)c1ccc(C23CCC(CN(C(=O)C4CCC(O)CC4)c4cccc(-c5cnc(C6CC6)s5)c4)(CC2)CC3)cn1.

What is the InChIKey of N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide?

The InChIKey is SQQDDBOGWTVLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O2S/c1-38(2)31-13-10-27(21-36-31)35-17-14-34(15-18-35,16-19-35)23-39(33(41)25-8-11-29(40)12-9-25)28-5-3-4-26(20-28)30-22-37-32(42-30)24-6-7-24/h3-5,10,13,20-22,24-25,29,40H,6-9,11-12,14-19,23H2,1-2H3.

What are the key properties of N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide?

N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide has a molecular weight of 584.83 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-[6-(dimethylamino)-3-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-4-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 142430400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).