1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea

C25H28N4O5S2 — CID 11649421

About 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea

1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea (PubChem CID 11649421) has the molecular formula C25H28N4O5S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea
• PubChem CID: 11649421
• Molecular Formula: C25H28N4O5S2
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.15
• IUPAC Name: 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea
• SMILES: CC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc(Oc3ccncc3)cc2)s1
• InChI: InChI=1S/C25H28N4O5S2/c1-25(2,3)21-16-20(23(30)29-12-14-36(32,33)15-13-29)22(35-21)28-24(31)27-17-4-6-18(7-5-17)34-19-8-10-26-11-9-19/h4-11,16H,12-15H2,1-3H3,(H2,27,28,31)
• InChIKey: PHUFFFZBIRHVHZ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea?

The IUPAC name of 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea (CID 11649421) is 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea.

What is the SMILES notation for 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea?

The canonical SMILES for 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea is CC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc(Oc3ccncc3)cc2)s1.

What is the InChIKey of 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea?

The InChIKey is PHUFFFZBIRHVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S2/c1-25(2,3)21-16-20(23(30)29-12-14-36(32,33)15-13-29)22(35-21)28-24(31)27-17-4-6-18(7-5-17)34-19-8-10-26-11-9-19/h4-11,16H,12-15H2,1-3H3,(H2,27,28,31).

What are the key properties of 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea?

1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea has a molecular weight of 528.66 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea is sourced from PubChem (CID 11649421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).