10-[(2-amino-1,3-oxazol-4-yl)methyl]-7-methyl-4-(1,2,3,4-tetrahydroazocin-6-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C20H21N7O2S — CID 174020837

IUPAC10-[(2-amino-1,3-oxazol-4-yl)methyl]-7-methyl-4-(1,2,3,4-tetrahydroazocin-6-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCn1c2nc(CC3=CCCCNC=C3)sc2c2cnn(Cc3coc(N)n3)c(=O)c21
InChIInChI=1S/C20H21N7O2S/c1-26-16-14(9-23-27(19(16)28)10-13-11-29-20(21)24-13)17-18(26)25-15(30-17)8-12-4-2-3-6-22-7-5-12/h4-5,7,9,11,22H,2-3,6,8,10H2,1H3,(H2,21,24)
InChIKeyUJLVDMZQDPLRAD-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.33
Rot. Bonds4

About 10-[(2-amino-1,3-oxazol-4-yl)methyl]-7-methyl-4-(1,2,3,4-tetrahydroazocin-6-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

10-[(2-amino-1,3-oxazol-4-yl)methyl]-7-methyl-4-(1,2,3,4-tetrahydroazocin-6-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 174020837) has the molecular formula C20H21N7O2S and a molecular weight of 423.50 g/mol. Its IUPAC name is 10-[(2-amino-1,3-oxazol-4-yl)methyl]-7-methyl-4-(1,2,3,4-tetrahydroazocin-6-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name10-[(2-amino-1,3-oxazol-4-yl)methyl]-7-methyl-4-(1,2,3,4-tetrahydroazocin-6-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID174020837
Molecular FormulaC20H21N7O2S
Molecular Weight423.50 g/mol
Exact Mass423.15
IUPAC Name10-[(2-amino-1,3-oxazol-4-yl)methyl]-7-methyl-4-(1,2,3,4-tetrahydroazocin-6-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCn1c2nc(CC3=CCCCNC=C3)sc2c2cnn(Cc3coc(N)n3)c(=O)c21
InChIInChI=1S/C20H21N7O2S/c1-26-16-14(9-23-27(19(16)28)10-13-11-29-20(21)24-13)17-18(26)25-15(30-17)8-12-4-2-3-6-22-7-5-12/h4-5,7,9,11,22H,2-3,6,8,10H2,1H3,(H2,21,24)
InChIKeyUJLVDMZQDPLRAD-UHFFFAOYSA-N
XLogP2.33
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 10-[(2-amino-1,3-oxazol-4-yl)methyl]-7-methyl-4-(1,2,3,4-tetrahydroazocin-6-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one with MolForge

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Related Compounds

7-methyl-10-[(1-methyltriazol-4-yl)methyl]-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 159631177
4-(4,5-dihydro-1H-pyrazol-3-ylmethyl)-7-methyl-10-(1,3-thiazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167158103
7-methyl-4-(methylaminomethyl)-10-[(1-methyl-6,7-dihydroindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 142530852
4-(chloromethyl)-10-(6,7-dihydro-1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 142530947
7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 170028345
10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 158553865
4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-2-carboxylic acid
CID 170028654
10-benzyl-7-methyl-4-(2H-tetrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 154589003
7-methyl-10-[(4-methyl-1H-pyrazol-5-yl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 152829137
4-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-7-methyl-10-[(3-methyl-2,4-dihydrotriazol-5-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167158208
10-[(5-methoxy-1,3-thiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 159068915
ethane;10-(1H-imidazo[4,5-b]pyridin-5-ylmethyl)-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 142530614

Frequently Asked Questions

What is the IUPAC name of 10-[(2-amino-1,3-oxazol-4-yl)methyl]-7-methyl-4-(1,2,3,4-tetrahydroazocin-6-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 10-[(2-amino-1,3-oxazol-4-yl)methyl]-7-methyl-4-(1,2,3,4-tetrahydroazocin-6-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 174020837) is 10-[(2-amino-1,3-oxazol-4-yl)methyl]-7-methyl-4-(1,2,3,4-tetrahydroazocin-6-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 10-[(2-amino-1,3-oxazol-4-yl)methyl]-7-methyl-4-(1,2,3,4-tetrahydroazocin-6-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 10-[(2-amino-1,3-oxazol-4-yl)methyl]-7-methyl-4-(1,2,3,4-tetrahydroazocin-6-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is Cn1c2nc(CC3=CCCCNC=C3)sc2c2cnn(Cc3coc(N)n3)c(=O)c21.
What is the InChIKey of 10-[(2-amino-1,3-oxazol-4-yl)methyl]-7-methyl-4-(1,2,3,4-tetrahydroazocin-6-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is UJLVDMZQDPLRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2S/c1-26-16-14(9-23-27(19(16)28)10-13-11-29-20(21)24-13)17-18(26)25-15(30-17)8-12-4-2-3-6-22-7-5-12/h4-5,7,9,11,22H,2-3,6,8,10H2,1H3,(H2,21,24).
What are the key properties of 10-[(2-amino-1,3-oxazol-4-yl)methyl]-7-methyl-4-(1,2,3,4-tetrahydroazocin-6-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
10-[(2-amino-1,3-oxazol-4-yl)methyl]-7-methyl-4-(1,2,3,4-tetrahydroazocin-6-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 423.50 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2-amino-1,3-oxazol-4-yl)methyl]-7-methyl-4-(1,2,3,4-tetrahydroazocin-6-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 174020837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).