1-[5-butyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-3-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea

C22H26F3N5O2S2 — CID 138564784

About 1-[5-butyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-3-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea

1-[5-butyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-3-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea (PubChem CID 138564784) has the molecular formula C22H26F3N5O2S2 and a molecular weight of 513.61 g/mol. Its IUPAC name is 1-[5-butyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-3-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[5-butyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-3-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea
• PubChem CID: 138564784
• Molecular Formula: C22H26F3N5O2S2
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.15
• IUPAC Name: 1-[5-butyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-3-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea
• SMILES: CCCCc1sc(NC(=O)NCc2c(C(F)(F)F)sc3c2CCNC3)c(-c2nc(C)no2)c1C
• InChI: InChI=1S/C22H26F3N5O2S2/c1-4-5-6-15-11(2)17(19-28-12(3)30-32-19)20(34-15)29-21(31)27-9-14-13-7-8-26-10-16(13)33-18(14)22(23,24)25/h26H,4-10H2,1-3H3,(H2,27,29,31)
• InChIKey: CJSVXOHDEIWYCS-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 92.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-butyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-3-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea?

The IUPAC name of 1-[5-butyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-3-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea (CID 138564784) is 1-[5-butyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-3-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea.

What is the SMILES notation for 1-[5-butyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-3-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea?

The canonical SMILES for 1-[5-butyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-3-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea is CCCCc1sc(NC(=O)NCc2c(C(F)(F)F)sc3c2CCNC3)c(-c2nc(C)no2)c1C.

What is the InChIKey of 1-[5-butyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-3-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea?

The InChIKey is CJSVXOHDEIWYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O2S2/c1-4-5-6-15-11(2)17(19-28-12(3)30-32-19)20(34-15)29-21(31)27-9-14-13-7-8-26-10-16(13)33-18(14)22(23,24)25/h26H,4-10H2,1-3H3,(H2,27,29,31).

What are the key properties of 1-[5-butyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-3-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea?

1-[5-butyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-3-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea has a molecular weight of 513.61 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-butyl-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-3-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea is sourced from PubChem (CID 138564784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).