N-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide

C27H29Cl2N7O2S — CID 138530860

About N-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide

N-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide (PubChem CID 138530860) has the molecular formula C27H29Cl2N7O2S and a molecular weight of 586.55 g/mol. Its IUPAC name is N-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide
• PubChem CID: 138530860
• Molecular Formula: C27H29Cl2N7O2S
• Molecular Weight: 586.55 g/mol
• Exact Mass: 585.15
• IUPAC Name: N-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cc(Nc2ncc3c(n2)SCN(c2c(Cl)cccc2Cl)C3=O)ccc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C27H29Cl2N7O2S/c1-16(37)31-22-13-17(7-8-23(22)35-11-9-18(10-12-35)34(2)3)32-27-30-14-19-25(33-27)39-15-36(26(19)38)24-20(28)5-4-6-21(24)29/h4-8,13-14,18H,9-12,15H2,1-3H3,(H,31,37)(H,30,32,33)
• InChIKey: MAVLHKQHNAGNFM-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.55
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide (CID 138530860) is N-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide.

What is the SMILES notation for N-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide?

The canonical SMILES for N-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide is CC(=O)Nc1cc(Nc2ncc3c(n2)SCN(c2c(Cl)cccc2Cl)C3=O)ccc1N1CCC(N(C)C)CC1.

What is the InChIKey of N-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide?

The InChIKey is MAVLHKQHNAGNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N7O2S/c1-16(37)31-22-13-17(7-8-23(22)35-11-9-18(10-12-35)34(2)3)32-27-30-14-19-25(33-27)39-15-36(26(19)38)24-20(28)5-4-6-21(24)29/h4-8,13-14,18H,9-12,15H2,1-3H3,(H,31,37)(H,30,32,33).

What are the key properties of N-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide?

N-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide has a molecular weight of 586.55 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 138530860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).