2-[(3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide

C20H21N3O3S2 — CID 3406463

IUPAC2-[(3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
SMILESCC(C)C1Cc2c(sc3nc(SCC(N)=O)n(-c4ccccc4)c(=O)c23)CO1
InChIInChI=1S/C20H21N3O3S2/c1-11(2)14-8-13-15(9-26-14)28-18-17(13)19(25)23(12-6-4-3-5-7-12)20(22-18)27-10-16(21)24/h3-7,11,14H,8-10H2,1-2H3,(H2,21,24)
InChIKeyINDRJUNYNNCJMC-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.12
Rot. Bonds5

About 2-[(3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide

2-[(3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide (PubChem CID 3406463) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[(3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
PubChem CID3406463
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name2-[(3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
SMILESCC(C)C1Cc2c(sc3nc(SCC(N)=O)n(-c4ccccc4)c(=O)c23)CO1
InChIInChI=1S/C20H21N3O3S2/c1-11(2)14-8-13-15(9-26-14)28-18-17(13)19(25)23(12-6-4-3-5-7-12)20(22-18)27-10-16(21)24/h3-7,11,14H,8-10H2,1-2H3,(H2,21,24)
InChIKeyINDRJUNYNNCJMC-UHFFFAOYSA-N
XLogP3.12
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide with MolForge

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Related Compounds

methyl (2S)-2-[[(12R)-3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate
CID 1394343
2-[(4-cyclohexyl-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 3838194
(12R)-4-(3-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1386411
2-[[4-(3-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 4254955
5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3670223
5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3705885
methyl 2-[(4-benzyl-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate
CID 2929758
ethyl 2-[[(12S)-3-oxo-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
CID 1388031
(12R)-5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2068905
methyl (2R)-2-[[(12R)-4-(4-methoxyphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate
CID 1388181
methyl (2S)-2-[[(12R)-4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate
CID 1417422
5-heptylsulfanyl-4-(3-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3369732

Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide (CID 3406463) is 2-[(3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide is CC(C)C1Cc2c(sc3nc(SCC(N)=O)n(-c4ccccc4)c(=O)c23)CO1.
What is the InChIKey of 2-[(3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
The InChIKey is INDRJUNYNNCJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-11(2)14-8-13-15(9-26-14)28-18-17(13)19(25)23(12-6-4-3-5-7-12)20(22-18)27-10-16(21)24/h3-7,11,14H,8-10H2,1-2H3,(H2,21,24).
What are the key properties of 2-[(3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
2-[(3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide has a molecular weight of 415.54 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 3406463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).