2-[11-[(4R)-2,2-dimethyloxan-4-yl]-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide

C18H23N3O4S — CID 42582752

IUPAC2-[11-[(4R)-2,2-dimethyloxan-4-yl]-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide
SMILESCC1(C)C[C@H](n2c(=O)c3c4c(sc3n(CC(N)=O)c2=O)CCC4)CCO1
InChIInChI=1S/C18H23N3O4S/c1-18(2)8-10(6-7-25-18)21-15(23)14-11-4-3-5-12(11)26-16(14)20(17(21)24)9-13(19)22/h10H,3-9H2,1-2H3,(H2,19,22)/t10-/m1/s1
InChIKeyRWOHJPRFIOJRIW-SNVBAGLBSA-N
MW377.47 g/mol
LogP1.33
Rot. Bonds3

About 2-[11-[(4R)-2,2-dimethyloxan-4-yl]-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide

2-[11-[(4R)-2,2-dimethyloxan-4-yl]-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide (PubChem CID 42582752) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[11-[(4R)-2,2-dimethyloxan-4-yl]-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide.

Molecular Properties

Compound Name2-[11-[(4R)-2,2-dimethyloxan-4-yl]-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide
PubChem CID42582752
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name2-[11-[(4R)-2,2-dimethyloxan-4-yl]-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide
SMILESCC1(C)C[C@H](n2c(=O)c3c4c(sc3n(CC(N)=O)c2=O)CCC4)CCO1
InChIInChI=1S/C18H23N3O4S/c1-18(2)8-10(6-7-25-18)21-15(23)14-11-4-3-5-12(11)26-16(14)20(17(21)24)9-13(19)22/h10H,3-9H2,1-2H3,(H2,19,22)/t10-/m1/s1
InChIKeyRWOHJPRFIOJRIW-SNVBAGLBSA-N
XLogP1.33
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[11-[(4R)-2,2-dimethyloxan-4-yl]-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide with MolForge

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Related Compounds

ethyl 2-[3-[(4S)-2,2-dimethyloxan-4-yl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate
CID 42582229
9-benzyl-11-[(4S)-2,2-dimethyloxan-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 42569328
3-cyclohexyl-1-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 725510
2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829519
6-[2-(4-chlorophenyl)-2-oxoethyl]-4-cyclohexyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 4874164
2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829702
3-(2-methoxyethyl)-1-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829428
ethyl 2-[10,12-dioxo-11-(1,2,4-triazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetate
CID 39341335
N-cyclohexyl-2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-methylacetamide
CID 6621531
9-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 6619259
benzyl 2-(11-benzyl-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl)acetate
CID 22429228
11-(4-chlorophenyl)-9-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 15989124

Frequently Asked Questions

What is the IUPAC name of 2-[11-[(4R)-2,2-dimethyloxan-4-yl]-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide?
The IUPAC name of 2-[11-[(4R)-2,2-dimethyloxan-4-yl]-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide (CID 42582752) is 2-[11-[(4R)-2,2-dimethyloxan-4-yl]-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide.
What is the SMILES notation for 2-[11-[(4R)-2,2-dimethyloxan-4-yl]-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide?
The canonical SMILES for 2-[11-[(4R)-2,2-dimethyloxan-4-yl]-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide is CC1(C)C[C@H](n2c(=O)c3c4c(sc3n(CC(N)=O)c2=O)CCC4)CCO1.
What is the InChIKey of 2-[11-[(4R)-2,2-dimethyloxan-4-yl]-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide?
The InChIKey is RWOHJPRFIOJRIW-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-18(2)8-10(6-7-25-18)21-15(23)14-11-4-3-5-12(11)26-16(14)20(17(21)24)9-13(19)22/h10H,3-9H2,1-2H3,(H2,19,22)/t10-/m1/s1.
What are the key properties of 2-[11-[(4R)-2,2-dimethyloxan-4-yl]-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide?
2-[11-[(4R)-2,2-dimethyloxan-4-yl]-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide has a molecular weight of 377.47 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[(4R)-2,2-dimethyloxan-4-yl]-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide is sourced from PubChem (CID 42582752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).