1-(3-fluorophenyl)-1-[1-[[6-[4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea

C34H38FN7O4S — CID 24852899

About 1-(3-fluorophenyl)-1-[1-[[6-[4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea

1-(3-fluorophenyl)-1-[1-[[6-[4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea (PubChem CID 24852899) has the molecular formula C34H38FN7O4S and a molecular weight of 659.79 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-1-[1-[[6-[4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

• Compound Name: 1-(3-fluorophenyl)-1-[1-[[6-[4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea
• PubChem CID: 24852899
• Molecular Formula: C34H38FN7O4S
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.27
• IUPAC Name: 1-(3-fluorophenyl)-1-[1-[[6-[4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea
• SMILES: Cc1ccc(NC(=O)N(c2cccc(F)c2)C2CCN(Cc3ccc(Oc4ccc(N5CCCN(C)S5(=O)=O)cc4)nc3)CC2)cn1
• InChI: InChI=1S/C34H38FN7O4S/c1-25-7-9-28(23-36-25)38-34(43)42(31-6-3-5-27(35)21-31)30-15-19-40(20-16-30)24-26-8-14-33(37-22-26)46-32-12-10-29(11-13-32)41-18-4-17-39(2)47(41,44)45/h3,5-14,21-23,30H,4,15-20,24H2,1-2H3,(H,38,43)
• InChIKey: BDWDYNZFNNBDNX-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 111.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.79
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-1-[1-[[6-[4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea?

The IUPAC name of 1-(3-fluorophenyl)-1-[1-[[6-[4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea (CID 24852899) is 1-(3-fluorophenyl)-1-[1-[[6-[4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea.

What is the SMILES notation for 1-(3-fluorophenyl)-1-[1-[[6-[4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea?

The canonical SMILES for 1-(3-fluorophenyl)-1-[1-[[6-[4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea is Cc1ccc(NC(=O)N(c2cccc(F)c2)C2CCN(Cc3ccc(Oc4ccc(N5CCCN(C)S5(=O)=O)cc4)nc3)CC2)cn1.

What is the InChIKey of 1-(3-fluorophenyl)-1-[1-[[6-[4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea?

The InChIKey is BDWDYNZFNNBDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN7O4S/c1-25-7-9-28(23-36-25)38-34(43)42(31-6-3-5-27(35)21-31)30-15-19-40(20-16-30)24-26-8-14-33(37-22-26)46-32-12-10-29(11-13-32)41-18-4-17-39(2)47(41,44)45/h3,5-14,21-23,30H,4,15-20,24H2,1-2H3,(H,38,43).

What are the key properties of 1-(3-fluorophenyl)-1-[1-[[6-[4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea?

1-(3-fluorophenyl)-1-[1-[[6-[4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 659.79 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluorophenyl)-1-[1-[[6-[4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 24852899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).