methanethiol;N-methyl-5-[methyl-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethyl]amino]pyridine-2-carboxamide;N-methyl-5-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethoxy]pyridine-2-carboxamide

C48H61N11O5S — CID 169148602

About methanethiol;N-methyl-5-[methyl-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethyl]amino]pyridine-2-carboxamide;N-methyl-5-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethoxy]pyridine-2-carboxamide

methanethiol;N-methyl-5-[methyl-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethyl]amino]pyridine-2-carboxamide;N-methyl-5-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethoxy]pyridine-2-carboxamide (PubChem CID 169148602) has the molecular formula C48H61N11O5S and a molecular weight of 904.16 g/mol. Its IUPAC name is methanethiol;N-methyl-5-[methyl-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethyl]amino]pyridine-2-carboxamide;N-methyl-5-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethoxy]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: methanethiol;N-methyl-5-[methyl-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethyl]amino]pyridine-2-carboxamide;N-methyl-5-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethoxy]pyridine-2-carboxamide
• PubChem CID: 169148602
• Molecular Formula: C48H61N11O5S
• Molecular Weight: 904.16 g/mol
• Exact Mass: 903.46
• IUPAC Name: methanethiol;N-methyl-5-[methyl-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethyl]amino]pyridine-2-carboxamide;N-methyl-5-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethoxy]pyridine-2-carboxamide
• SMILES: CNC(=O)c1ccc(N(C)CCN2CCCC(Cc3nc4ccccc4c(=O)[nH]3)C2)cn1.CNC(=O)c1ccc(OCCN2CCCC(Cc3nc4ccccc4c(=O)[nH]3)C2)cn1.CS
• InChI: InChI=1S/C24H30N6O2.C23H27N5O3.CH4S/c1-25-24(32)21-10-9-18(15-26-21)29(2)12-13-30-11-5-6-17(16-30)14-22-27-20-8-4-3-7-19(20)23(31)28-22;1-24-23(30)20-9-8-17(14-25-20)31-12-11-28-10-4-5-16(15-28)13-21-26-19-7-3-2-6-18(19)22(29)27-21;1-2/h3-4,7-10,15,17H,5-6,11-14,16H2,1-2H3,(H,25,32)(H,27,28,31);2-3,6-9,14,16H,4-5,10-13,15H2,1H3,(H,24,30)(H,26,27,29);2H,1H3
• InChIKey: VNSUCXPTUSBDBN-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 194.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.16
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanethiol;N-methyl-5-[methyl-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethyl]amino]pyridine-2-carboxamide;N-methyl-5-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethoxy]pyridine-2-carboxamide?

The IUPAC name of methanethiol;N-methyl-5-[methyl-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethyl]amino]pyridine-2-carboxamide;N-methyl-5-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethoxy]pyridine-2-carboxamide (CID 169148602) is methanethiol;N-methyl-5-[methyl-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethyl]amino]pyridine-2-carboxamide;N-methyl-5-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethoxy]pyridine-2-carboxamide.

What is the SMILES notation for methanethiol;N-methyl-5-[methyl-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethyl]amino]pyridine-2-carboxamide;N-methyl-5-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethoxy]pyridine-2-carboxamide?

The canonical SMILES for methanethiol;N-methyl-5-[methyl-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethyl]amino]pyridine-2-carboxamide;N-methyl-5-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethoxy]pyridine-2-carboxamide is CNC(=O)c1ccc(N(C)CCN2CCCC(Cc3nc4ccccc4c(=O)[nH]3)C2)cn1.CNC(=O)c1ccc(OCCN2CCCC(Cc3nc4ccccc4c(=O)[nH]3)C2)cn1.CS.

What is the InChIKey of methanethiol;N-methyl-5-[methyl-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethyl]amino]pyridine-2-carboxamide;N-methyl-5-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethoxy]pyridine-2-carboxamide?

The InChIKey is VNSUCXPTUSBDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2.C23H27N5O3.CH4S/c1-25-24(32)21-10-9-18(15-26-21)29(2)12-13-30-11-5-6-17(16-30)14-22-27-20-8-4-3-7-19(20)23(31)28-22;1-24-23(30)20-9-8-17(14-25-20)31-12-11-28-10-4-5-16(15-28)13-21-26-19-7-3-2-6-18(19)22(29)27-21;1-2/h3-4,7-10,15,17H,5-6,11-14,16H2,1-2H3,(H,25,32)(H,27,28,31);2-3,6-9,14,16H,4-5,10-13,15H2,1H3,(H,24,30)(H,26,27,29);2H,1H3.

What are the key properties of methanethiol;N-methyl-5-[methyl-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethyl]amino]pyridine-2-carboxamide;N-methyl-5-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethoxy]pyridine-2-carboxamide?

methanethiol;N-methyl-5-[methyl-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethyl]amino]pyridine-2-carboxamide;N-methyl-5-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethoxy]pyridine-2-carboxamide has a molecular weight of 904.16 g/mol, XLogP of 4.63, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methanethiol;N-methyl-5-[methyl-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethyl]amino]pyridine-2-carboxamide;N-methyl-5-[2-[3-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-yl]ethoxy]pyridine-2-carboxamide is sourced from PubChem (CID 169148602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).