3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-[5-(2-methylpropyl)tetrazol-1-yl]benzamide

C25H30ClFN6O3S — CID 91363651

About 3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-[5-(2-methylpropyl)tetrazol-1-yl]benzamide

3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-[5-(2-methylpropyl)tetrazol-1-yl]benzamide (PubChem CID 91363651) has the molecular formula C25H30ClFN6O3S and a molecular weight of 549.07 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-[5-(2-methylpropyl)tetrazol-1-yl]benzamide.

Molecular Properties

• Compound Name: 3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-[5-(2-methylpropyl)tetrazol-1-yl]benzamide
• PubChem CID: 91363651
• Molecular Formula: C25H30ClFN6O3S
• Molecular Weight: 549.07 g/mol
• Exact Mass: 548.18
• IUPAC Name: 3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-[5-(2-methylpropyl)tetrazol-1-yl]benzamide
• SMILES: CC(C)Cc1nnnn1-c1cc(C(=O)N[C@H](C)CN2CCS(=O)(=O)CC2)cc(-c2ccc(F)cc2Cl)c1
• InChI: InChI=1S/C25H30ClFN6O3S/c1-16(2)10-24-29-30-31-33(24)21-12-18(22-5-4-20(27)14-23(22)26)11-19(13-21)25(34)28-17(3)15-32-6-8-37(35,36)9-7-32/h4-5,11-14,16-17H,6-10,15H2,1-3H3,(H,28,34)/t17-/m1/s1
• InChIKey: KZDYWSRYZJKFRN-QGZVFWFLSA-N
• XLogP: 3.17
• TPSA: 110.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.07
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-[5-(2-methylpropyl)tetrazol-1-yl]benzamide?

The IUPAC name of 3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-[5-(2-methylpropyl)tetrazol-1-yl]benzamide (CID 91363651) is 3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-[5-(2-methylpropyl)tetrazol-1-yl]benzamide.

What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-[5-(2-methylpropyl)tetrazol-1-yl]benzamide?

The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-[5-(2-methylpropyl)tetrazol-1-yl]benzamide is CC(C)Cc1nnnn1-c1cc(C(=O)N[C@H](C)CN2CCS(=O)(=O)CC2)cc(-c2ccc(F)cc2Cl)c1.

What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-[5-(2-methylpropyl)tetrazol-1-yl]benzamide?

The InChIKey is KZDYWSRYZJKFRN-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H30ClFN6O3S/c1-16(2)10-24-29-30-31-33(24)21-12-18(22-5-4-20(27)14-23(22)26)11-19(13-21)25(34)28-17(3)15-32-6-8-37(35,36)9-7-32/h4-5,11-14,16-17H,6-10,15H2,1-3H3,(H,28,34)/t17-/m1/s1.

What are the key properties of 3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-[5-(2-methylpropyl)tetrazol-1-yl]benzamide?

3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-[5-(2-methylpropyl)tetrazol-1-yl]benzamide has a molecular weight of 549.07 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-[5-(2-methylpropyl)tetrazol-1-yl]benzamide is sourced from PubChem (CID 91363651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).