N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide

C23H25F3N6O3S — CID 76643033

IUPACN-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)CN3CCS(=O)(=O)CC3)cc(-n3nnnc3C(F)(F)F)c2)cc1
InChIInChI=1S/C23H25F3N6O3S/c1-15-3-5-17(6-4-15)18-11-19(13-20(12-18)32-22(23(24,25)26)28-29-30-32)21(33)27-16(2)14-31-7-9-36(34,35)10-8-31/h3-6,11-13,16H,7-10,14H2,1-2H3,(H,27,33)
InChIKeyFKIWGIHDJNLENS-UHFFFAOYSA-N
MW522.55 g/mol
LogP2.51
Rot. Bonds6

About N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide

N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide (PubChem CID 76643033) has the molecular formula C23H25F3N6O3S and a molecular weight of 522.55 g/mol. Its IUPAC name is N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide
PubChem CID76643033
Molecular FormulaC23H25F3N6O3S
Molecular Weight522.55 g/mol
Exact Mass522.17
IUPAC NameN-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)CN3CCS(=O)(=O)CC3)cc(-n3nnnc3C(F)(F)F)c2)cc1
InChIInChI=1S/C23H25F3N6O3S/c1-15-3-5-17(6-4-15)18-11-19(13-20(12-18)32-22(23(24,25)26)28-29-30-32)21(33)27-16(2)14-31-7-9-36(34,35)10-8-31/h3-6,11-13,16H,7-10,14H2,1-2H3,(H,27,33)
InChIKeyFKIWGIHDJNLENS-UHFFFAOYSA-N
XLogP2.51
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide?
The IUPAC name of N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide (CID 76643033) is N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide.
What is the SMILES notation for N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide?
The canonical SMILES for N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide is Cc1ccc(-c2cc(C(=O)NC(C)CN3CCS(=O)(=O)CC3)cc(-n3nnnc3C(F)(F)F)c2)cc1.
What is the InChIKey of N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide?
The InChIKey is FKIWGIHDJNLENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O3S/c1-15-3-5-17(6-4-15)18-11-19(13-20(12-18)32-22(23(24,25)26)28-29-30-32)21(33)27-16(2)14-31-7-9-36(34,35)10-8-31/h3-6,11-13,16H,7-10,14H2,1-2H3,(H,27,33).
What are the key properties of N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide?
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide has a molecular weight of 522.55 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide is sourced from PubChem (CID 76643033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).