6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one

C29H29F6N5O2S — CID 142809384

IUPAC6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one
SMILESC=S1(=O)CCN(c2nc3c(c(-c4ccccc4C)n2)C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCN3)CC1
InChIInChI=1S/C29H29F6N5O2S/c1-18-6-3-4-7-22(18)24-23-25(38-27(37-24)39-10-12-43(2,42)13-11-39)36-8-5-9-40(26(23)41)17-19-14-20(28(30,31)32)16-21(15-19)29(33,34)35/h3-4,6-7,14-16H,2,5,8-13,17H2,1H3,(H,36,37,38)
InChIKeyMGCXEFIIXMEANR-UHFFFAOYSA-N
MW625.64 g/mol
LogP5.48
Rot. Bonds4

About 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one

6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one (PubChem CID 142809384) has the molecular formula C29H29F6N5O2S and a molecular weight of 625.64 g/mol. Its IUPAC name is 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one.

Molecular Properties

Compound Name6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one
PubChem CID142809384
Molecular FormulaC29H29F6N5O2S
Molecular Weight625.64 g/mol
Exact Mass625.19
IUPAC Name6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one
SMILESC=S1(=O)CCN(c2nc3c(c(-c4ccccc4C)n2)C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCN3)CC1
InChIInChI=1S/C29H29F6N5O2S/c1-18-6-3-4-7-22(18)24-23-25(38-27(37-24)39-10-12-43(2,42)13-11-39)36-8-5-9-40(26(23)41)17-19-14-20(28(30,31)32)16-21(15-19)29(33,34)35/h3-4,6-7,14-16H,2,5,8-13,17H2,1H3,(H,36,37,38)
InChIKeyMGCXEFIIXMEANR-UHFFFAOYSA-N
XLogP5.48
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.64
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one?
The IUPAC name of 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one (CID 142809384) is 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one.
What is the SMILES notation for 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one?
The canonical SMILES for 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one is C=S1(=O)CCN(c2nc3c(c(-c4ccccc4C)n2)C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCN3)CC1.
What is the InChIKey of 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one?
The InChIKey is MGCXEFIIXMEANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F6N5O2S/c1-18-6-3-4-7-22(18)24-23-25(38-27(37-24)39-10-12-43(2,42)13-11-39)36-8-5-9-40(26(23)41)17-19-14-20(28(30,31)32)16-21(15-19)29(33,34)35/h3-4,6-7,14-16H,2,5,8-13,17H2,1H3,(H,36,37,38).
What are the key properties of 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one?
6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one has a molecular weight of 625.64 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one is sourced from PubChem (CID 142809384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).