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;N-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-(1-prop-1-en-2-ylazetidin-3-yl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide

C76H85N19O9S4 — CID 159449911

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;N-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-(1-prop-1-en-2-ylazetidin-3-yl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide

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;N-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-(1-prop-1-en-2-ylazetidin-3-yl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide (PubChem CID 159449911) has the molecular formula C76H85N19O9S4 and a molecular weight of 1536.91 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;N-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-(1-prop-1-en-2-ylazetidin-3-yl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide.

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;N-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-(1-prop-1-en-2-ylazetidin-3-yl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
• PubChem CID: 159449911
• Molecular Formula: C76H85N19O9S4
• Molecular Weight: 1536.91 g/mol
• Exact Mass: 1535.57
• 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;N-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-(1-prop-1-en-2-ylazetidin-3-yl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
• SMILES: C=C(C)N1CC(NS(=O)(=O)c2cccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)c2)C1.C=S(=O)(c1csc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCC(O)CC1.Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3cccc(S(=O)(=O)NC45CC(C)(C4)C5)c3)nc1N2C
• InChI: InChI=1S/C26H29N7O3S.C26H28N6O3S.C24H28N6O3S2/c1-16(2)33-14-19(15-33)30-37(35,36)20-8-6-7-18(12-20)28-26-27-13-23-24(29-26)31(4)22-10-9-17(3)11-21(22)25(34)32(23)5;1-16-8-9-20-19(10-16)23(33)32(4)21-12-27-24(29-22(21)31(20)3)28-17-6-5-7-18(11-17)36(34,35)30-26-13-25(2,14-26)15-26;1-15-5-6-19-18(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/h6-13,19,30H,1,14-15H2,2-5H3,(H,27,28,29);5-12,30H,13-15H2,1-4H3,(H,27,28,29);5-6,11-14,16,31H,4,7-10H2,1-3H3,(H,25,26,27)
• InChIKey: LTFXLZIKEKDWHO-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 320.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1536.91
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

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;N-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-(1-prop-1-en-2-ylazetidin-3-yl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide?

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;N-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-(1-prop-1-en-2-ylazetidin-3-yl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide (CID 159449911) 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;N-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-(1-prop-1-en-2-ylazetidin-3-yl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide.

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;N-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-(1-prop-1-en-2-ylazetidin-3-yl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide?

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;N-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-(1-prop-1-en-2-ylazetidin-3-yl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide is C=C(C)N1CC(NS(=O)(=O)c2cccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)c2)C1.C=S(=O)(c1csc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCC(O)CC1.Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3cccc(S(=O)(=O)NC45CC(C)(C4)C5)c3)nc1N2C.

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;N-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-(1-prop-1-en-2-ylazetidin-3-yl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide?

The InChIKey is LTFXLZIKEKDWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3S.C26H28N6O3S.C24H28N6O3S2/c1-16(2)33-14-19(15-33)30-37(35,36)20-8-6-7-18(12-20)28-26-27-13-23-24(29-26)31(4)22-10-9-17(3)11-21(22)25(34)32(23)5;1-16-8-9-20-19(10-16)23(33)32(4)21-12-27-24(29-22(21)31(20)3)28-17-6-5-7-18(11-17)36(34,35)30-26-13-25(2,14-26)15-26;1-15-5-6-19-18(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/h6-13,19,30H,1,14-15H2,2-5H3,(H,27,28,29);5-12,30H,13-15H2,1-4H3,(H,27,28,29);5-6,11-14,16,31H,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;N-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-(1-prop-1-en-2-ylazetidin-3-yl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide?

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;N-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-(1-prop-1-en-2-ylazetidin-3-yl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide has a molecular weight of 1536.91 g/mol, XLogP of 10.89, 15 rotatable bonds, 6 hydrogen bond donors, and 23 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;N-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-(1-prop-1-en-2-ylazetidin-3-yl)-3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 159449911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).