[2-amino-3-methyl-5-[5-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-4-carbonyl]phenyl]methylideneazanium

C27H31N6O2S+ — CID 143688686

About [2-amino-3-methyl-5-[5-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-4-carbonyl]phenyl]methylideneazanium

[2-amino-3-methyl-5-[5-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-4-carbonyl]phenyl]methylideneazanium (PubChem CID 143688686) has the molecular formula C27H31N6O2S+ and a molecular weight of 503.65 g/mol. Its IUPAC name is [2-amino-3-methyl-5-[5-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-4-carbonyl]phenyl]methylideneazanium.

Molecular Properties

• Compound Name: [2-amino-3-methyl-5-[5-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-4-carbonyl]phenyl]methylideneazanium
• PubChem CID: 143688686
• Molecular Formula: C27H31N6O2S+
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.22
• IUPAC Name: [2-amino-3-methyl-5-[5-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-4-carbonyl]phenyl]methylideneazanium
• SMILES: Cc1cc(C(=O)c2nc(N3CCC(N4CCc5ccccc5NC4=O)CC3)sc2C)cc(C=[NH2+])c1N
• InChI: InChI=1S/C27H30N6O2S/c1-16-13-19(14-20(15-28)23(16)29)25(34)24-17(2)36-27(31-24)32-10-8-21(9-11-32)33-12-7-18-5-3-4-6-22(18)30-26(33)35/h3-6,13-15,21,28H,7-12,29H2,1-2H3,(H,30,35)/p+1
• InChIKey: GXLKZGXIMXVFBM-UHFFFAOYSA-O
• XLogP: 2.81
• TPSA: 117.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-methyl-5-[5-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-4-carbonyl]phenyl]methylideneazanium?

The IUPAC name of [2-amino-3-methyl-5-[5-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-4-carbonyl]phenyl]methylideneazanium (CID 143688686) is [2-amino-3-methyl-5-[5-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-4-carbonyl]phenyl]methylideneazanium.

What is the SMILES notation for [2-amino-3-methyl-5-[5-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-4-carbonyl]phenyl]methylideneazanium?

The canonical SMILES for [2-amino-3-methyl-5-[5-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-4-carbonyl]phenyl]methylideneazanium is Cc1cc(C(=O)c2nc(N3CCC(N4CCc5ccccc5NC4=O)CC3)sc2C)cc(C=[NH2+])c1N.

What is the InChIKey of [2-amino-3-methyl-5-[5-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-4-carbonyl]phenyl]methylideneazanium?

The InChIKey is GXLKZGXIMXVFBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30N6O2S/c1-16-13-19(14-20(15-28)23(16)29)25(34)24-17(2)36-27(31-24)32-10-8-21(9-11-32)33-12-7-18-5-3-4-6-22(18)30-26(33)35/h3-6,13-15,21,28H,7-12,29H2,1-2H3,(H,30,35)/p+1.

What are the key properties of [2-amino-3-methyl-5-[5-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-4-carbonyl]phenyl]methylideneazanium?

[2-amino-3-methyl-5-[5-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-4-carbonyl]phenyl]methylideneazanium has a molecular weight of 503.65 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-methyl-5-[5-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-4-carbonyl]phenyl]methylideneazanium is sourced from PubChem (CID 143688686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).