N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide

C30H41N5O4S — CID 56591914

About N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide

N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide (PubChem CID 56591914) has the molecular formula C30H41N5O4S and a molecular weight of 567.76 g/mol. Its IUPAC name is N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide
• PubChem CID: 56591914
• Molecular Formula: C30H41N5O4S
• Molecular Weight: 567.76 g/mol
• Exact Mass: 567.29
• IUPAC Name: N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide
• SMILES: O=C(NC1CCC(CCN2CCN(c3nccc4c3OCC4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1
• InChI: InChI=1S/C30H41N5O4S/c36-30(25-3-7-27(8-4-25)34-18-21-40(37,38)22-19-34)32-26-5-1-23(2-6-26)10-13-33-14-16-35(17-15-33)29-28-24(9-12-31-29)11-20-39-28/h3-4,7-9,12,23,26H,1-2,5-6,10-11,13-22H2,(H,32,36)
• InChIKey: XVZMCKBQCWFWGJ-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.76
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide?

The IUPAC name of N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide (CID 56591914) is N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide.

What is the SMILES notation for N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide?

The canonical SMILES for N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide is O=C(NC1CCC(CCN2CCN(c3nccc4c3OCC4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1.

What is the InChIKey of N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide?

The InChIKey is XVZMCKBQCWFWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O4S/c36-30(25-3-7-27(8-4-25)34-18-21-40(37,38)22-19-34)32-26-5-1-23(2-6-26)10-13-33-14-16-35(17-15-33)29-28-24(9-12-31-29)11-20-39-28/h3-4,7-9,12,23,26H,1-2,5-6,10-11,13-22H2,(H,32,36).

What are the key properties of N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide?

N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide has a molecular weight of 567.76 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-(2,3-dihydrofuro[2,3-c]pyridin-7-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide is sourced from PubChem (CID 56591914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).