2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]thiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C24H28N6O3S2 — CID 159449912

About 2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]thiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]thiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 159449912) has the molecular formula C24H28N6O3S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]thiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]thiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• PubChem CID: 159449912
• Molecular Formula: C24H28N6O3S2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.17
• IUPAC Name: 2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]thiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• SMILES: C=S(=O)(c1csc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCC(O)CC1
• InChI: InChI=1S/C24H28N6O3S2/c1-15-5-6-19-18(11-15)23(32)29(3)20-13-25-24(27-22(20)28(19)2)26-21-12-17(14-34-21)35(4,33)30-9-7-16(31)8-10-30/h5-6,11-14,16,31H,4,7-10H2,1-3H3,(H,25,26,27)
• InChIKey: KBSAOHUPDSXYTJ-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]thiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The IUPAC name of 2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]thiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 159449912) is 2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]thiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]thiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The canonical SMILES for 2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]thiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is C=S(=O)(c1csc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCC(O)CC1.

What is the InChIKey of 2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]thiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The InChIKey is KBSAOHUPDSXYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S2/c1-15-5-6-19-18(11-15)23(32)29(3)20-13-25-24(27-22(20)28(19)2)26-21-12-17(14-34-21)35(4,33)30-9-7-16(31)8-10-30/h5-6,11-14,16,31H,4,7-10H2,1-3H3,(H,25,26,27).

What are the key properties of 2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]thiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]thiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 512.66 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]thiophen-2-yl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 159449912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).