(4S,6R)-6-methyl-2-sulfanylidene-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-diazinane-4-carboxamide

C22H22F3N3O2S — CID 45247446

IUPAC(4S,6R)-6-methyl-2-sulfanylidene-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-diazinane-4-carboxamide
SMILESC[C@@H]1C[C@@H](C(=O)NCC2Cc3cccc(-c4ccccc4C(F)(F)F)c3O2)NC(=S)N1
InChIInChI=1S/C22H22F3N3O2S/c1-12-9-18(28-21(31)27-12)20(29)26-11-14-10-13-5-4-7-16(19(13)30-14)15-6-2-3-8-17(15)22(23,24)25/h2-8,12,14,18H,9-11H2,1H3,(H,26,29)(H2,27,28,31)/t12-,14?,18+/m1/s1
InChIKeyONZSXPUXXLQPRL-CFYCHUOWSA-N
MW449.50 g/mol
LogP3.42
Rot. Bonds4

About (4S,6R)-6-methyl-2-sulfanylidene-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-diazinane-4-carboxamide

(4S,6R)-6-methyl-2-sulfanylidene-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-diazinane-4-carboxamide (PubChem CID 45247446) has the molecular formula C22H22F3N3O2S and a molecular weight of 449.50 g/mol. Its IUPAC name is (4S,6R)-6-methyl-2-sulfanylidene-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name(4S,6R)-6-methyl-2-sulfanylidene-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-diazinane-4-carboxamide
PubChem CID45247446
Molecular FormulaC22H22F3N3O2S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name(4S,6R)-6-methyl-2-sulfanylidene-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-diazinane-4-carboxamide
SMILESC[C@@H]1C[C@@H](C(=O)NCC2Cc3cccc(-c4ccccc4C(F)(F)F)c3O2)NC(=S)N1
InChIInChI=1S/C22H22F3N3O2S/c1-12-9-18(28-21(31)27-12)20(29)26-11-14-10-13-5-4-7-16(19(13)30-14)15-6-2-3-8-17(15)22(23,24)25/h2-8,12,14,18H,9-11H2,1H3,(H,26,29)(H2,27,28,31)/t12-,14?,18+/m1/s1
InChIKeyONZSXPUXXLQPRL-CFYCHUOWSA-N
XLogP3.42
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (4S,6R)-6-methyl-2-sulfanylidene-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-diazinane-4-carboxamide?
The IUPAC name of (4S,6R)-6-methyl-2-sulfanylidene-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-diazinane-4-carboxamide (CID 45247446) is (4S,6R)-6-methyl-2-sulfanylidene-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-diazinane-4-carboxamide.
What is the SMILES notation for (4S,6R)-6-methyl-2-sulfanylidene-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-diazinane-4-carboxamide?
The canonical SMILES for (4S,6R)-6-methyl-2-sulfanylidene-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-diazinane-4-carboxamide is C[C@@H]1C[C@@H](C(=O)NCC2Cc3cccc(-c4ccccc4C(F)(F)F)c3O2)NC(=S)N1.
What is the InChIKey of (4S,6R)-6-methyl-2-sulfanylidene-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-diazinane-4-carboxamide?
The InChIKey is ONZSXPUXXLQPRL-CFYCHUOWSA-N. The full InChI is InChI=1S/C22H22F3N3O2S/c1-12-9-18(28-21(31)27-12)20(29)26-11-14-10-13-5-4-7-16(19(13)30-14)15-6-2-3-8-17(15)22(23,24)25/h2-8,12,14,18H,9-11H2,1H3,(H,26,29)(H2,27,28,31)/t12-,14?,18+/m1/s1.
What are the key properties of (4S,6R)-6-methyl-2-sulfanylidene-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-diazinane-4-carboxamide?
(4S,6R)-6-methyl-2-sulfanylidene-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-diazinane-4-carboxamide has a molecular weight of 449.50 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-methyl-2-sulfanylidene-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 45247446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).