3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-[5-(dimethylamino)-2-ethylphenyl]-6-(2-methylprop-1-enyl)pyridin-2-one

C35H38ClN5O2S — CID 139373966

About 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-[5-(dimethylamino)-2-ethylphenyl]-6-(2-methylprop-1-enyl)pyridin-2-one

3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-[5-(dimethylamino)-2-ethylphenyl]-6-(2-methylprop-1-enyl)pyridin-2-one (PubChem CID 139373966) has the molecular formula C35H38ClN5O2S and a molecular weight of 628.24 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-[5-(dimethylamino)-2-ethylphenyl]-6-(2-methylprop-1-enyl)pyridin-2-one.

Molecular Properties

• Compound Name: 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-[5-(dimethylamino)-2-ethylphenyl]-6-(2-methylprop-1-enyl)pyridin-2-one
• PubChem CID: 139373966
• Molecular Formula: C35H38ClN5O2S
• Molecular Weight: 628.24 g/mol
• Exact Mass: 627.24
• IUPAC Name: 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-[5-(dimethylamino)-2-ethylphenyl]-6-(2-methylprop-1-enyl)pyridin-2-one
• SMILES: CCc1ccc(N(C)C)cc1-n1c(C=C(C)C)c(C(=O)N2CC3CCC(C2)N3)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
• InChI: InChI=1S/C35H38ClN5O2S/c1-6-22-9-14-27(39(4)5)16-31(22)41-32(15-21(2)3)28(34(42)40-18-25-12-13-26(19-40)37-25)17-29(35(41)43)33-38-30(20-44-33)23-7-10-24(36)11-8-23/h7-11,14-17,20,25-26,37H,6,12-13,18-19H2,1-5H3
• InChIKey: DBBICIQLODFGTD-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.24
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-[5-(dimethylamino)-2-ethylphenyl]-6-(2-methylprop-1-enyl)pyridin-2-one?

The IUPAC name of 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-[5-(dimethylamino)-2-ethylphenyl]-6-(2-methylprop-1-enyl)pyridin-2-one (CID 139373966) is 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-[5-(dimethylamino)-2-ethylphenyl]-6-(2-methylprop-1-enyl)pyridin-2-one.

What is the SMILES notation for 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-[5-(dimethylamino)-2-ethylphenyl]-6-(2-methylprop-1-enyl)pyridin-2-one?

The canonical SMILES for 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-[5-(dimethylamino)-2-ethylphenyl]-6-(2-methylprop-1-enyl)pyridin-2-one is CCc1ccc(N(C)C)cc1-n1c(C=C(C)C)c(C(=O)N2CC3CCC(C2)N3)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O.

What is the InChIKey of 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-[5-(dimethylamino)-2-ethylphenyl]-6-(2-methylprop-1-enyl)pyridin-2-one?

The InChIKey is DBBICIQLODFGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClN5O2S/c1-6-22-9-14-27(39(4)5)16-31(22)41-32(15-21(2)3)28(34(42)40-18-25-12-13-26(19-40)37-25)17-29(35(41)43)33-38-30(20-44-33)23-7-10-24(36)11-8-23/h7-11,14-17,20,25-26,37H,6,12-13,18-19H2,1-5H3.

What are the key properties of 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-[5-(dimethylamino)-2-ethylphenyl]-6-(2-methylprop-1-enyl)pyridin-2-one?

3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-[5-(dimethylamino)-2-ethylphenyl]-6-(2-methylprop-1-enyl)pyridin-2-one has a molecular weight of 628.24 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-[5-(dimethylamino)-2-ethylphenyl]-6-(2-methylprop-1-enyl)pyridin-2-one is sourced from PubChem (CID 139373966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).