N-[8-cyano-2,2-dimethyl-7-[3-(methylaminomethyl)piperidin-1-yl]-3,4-dihydrochromen-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide

C27H31N7O2S — CID 175520115

About N-[8-cyano-2,2-dimethyl-7-[3-(methylaminomethyl)piperidin-1-yl]-3,4-dihydrochromen-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide

N-[8-cyano-2,2-dimethyl-7-[3-(methylaminomethyl)piperidin-1-yl]-3,4-dihydrochromen-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 175520115) has the molecular formula C27H31N7O2S and a molecular weight of 517.66 g/mol. Its IUPAC name is N-[8-cyano-2,2-dimethyl-7-[3-(methylaminomethyl)piperidin-1-yl]-3,4-dihydrochromen-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[8-cyano-2,2-dimethyl-7-[3-(methylaminomethyl)piperidin-1-yl]-3,4-dihydrochromen-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
• PubChem CID: 175520115
• Molecular Formula: C27H31N7O2S
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.23
• IUPAC Name: N-[8-cyano-2,2-dimethyl-7-[3-(methylaminomethyl)piperidin-1-yl]-3,4-dihydrochromen-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
• SMILES: CNCC1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)cc3c(c2C#N)OC(C)(C)CC3)C1
• InChI: InChI=1S/C27H31N7O2S/c1-27(2)8-6-18-11-21(32-25(35)22-16-37-26(33-22)19-7-9-30-31-14-19)23(20(12-28)24(18)36-27)34-10-4-5-17(15-34)13-29-3/h7,9,11,14,16-17,29H,4-6,8,10,13,15H2,1-3H3,(H,32,35)
• InChIKey: WEXOLNVPLHSIMA-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 116.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[8-cyano-2,2-dimethyl-7-[3-(methylaminomethyl)piperidin-1-yl]-3,4-dihydrochromen-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[8-cyano-2,2-dimethyl-7-[3-(methylaminomethyl)piperidin-1-yl]-3,4-dihydrochromen-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (CID 175520115) is N-[8-cyano-2,2-dimethyl-7-[3-(methylaminomethyl)piperidin-1-yl]-3,4-dihydrochromen-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[8-cyano-2,2-dimethyl-7-[3-(methylaminomethyl)piperidin-1-yl]-3,4-dihydrochromen-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[8-cyano-2,2-dimethyl-7-[3-(methylaminomethyl)piperidin-1-yl]-3,4-dihydrochromen-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is CNCC1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)cc3c(c2C#N)OC(C)(C)CC3)C1.

What is the InChIKey of N-[8-cyano-2,2-dimethyl-7-[3-(methylaminomethyl)piperidin-1-yl]-3,4-dihydrochromen-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?

The InChIKey is WEXOLNVPLHSIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2S/c1-27(2)8-6-18-11-21(32-25(35)22-16-37-26(33-22)19-7-9-30-31-14-19)23(20(12-28)24(18)36-27)34-10-4-5-17(15-34)13-29-3/h7,9,11,14,16-17,29H,4-6,8,10,13,15H2,1-3H3,(H,32,35).

What are the key properties of N-[8-cyano-2,2-dimethyl-7-[3-(methylaminomethyl)piperidin-1-yl]-3,4-dihydrochromen-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?

N-[8-cyano-2,2-dimethyl-7-[3-(methylaminomethyl)piperidin-1-yl]-3,4-dihydrochromen-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 517.66 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-cyano-2,2-dimethyl-7-[3-(methylaminomethyl)piperidin-1-yl]-3,4-dihydrochromen-6-yl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 175520115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).