3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide

C18H20N4O2S2 — CID 166193797

IUPAC3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide
SMILESCC(C)c1csc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC4)n1
InChIInChI=1S/C18H20N4O2S2/c1-9(2)11-8-25-18(19-11)22-14(23)7-6-13-20-16(24)15-10-4-3-5-12(10)26-17(15)21-13/h8-9H,3-7H2,1-2H3,(H,19,22,23)(H,20,21,24)
InChIKeyZISWKBWGKVWGGI-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.62
Rot. Bonds5

About 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide

3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide (PubChem CID 166193797) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide
PubChem CID166193797
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC Name3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide
SMILESCC(C)c1csc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC4)n1
InChIInChI=1S/C18H20N4O2S2/c1-9(2)11-8-25-18(19-11)22-14(23)7-6-13-20-16(24)15-10-4-3-5-12(10)26-17(15)21-13/h8-9H,3-7H2,1-2H3,(H,19,22,23)(H,20,21,24)
InChIKeyZISWKBWGKVWGGI-UHFFFAOYSA-N
XLogP3.62
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-benzyl-1,3-thiazol-2-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 167832495
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 166184963
N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;N-(3,5-dimethylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 162016193
N-(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 166214876
N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;N-(3,5-dimethylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide;methane
CID 159491101
3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide
CID 24667955
2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide
CID 31062585
3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 92746012
N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24647446
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 7901265
N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 26011590
N-[1-(1-adamantyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 17482538

Frequently Asked Questions

What is the IUPAC name of 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide (CID 166193797) is 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide is CC(C)c1csc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC4)n1.
What is the InChIKey of 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide?
The InChIKey is ZISWKBWGKVWGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-9(2)11-8-25-18(19-11)22-14(23)7-6-13-20-16(24)15-10-4-3-5-12(10)26-17(15)21-13/h8-9H,3-7H2,1-2H3,(H,19,22,23)(H,20,21,24).
What are the key properties of 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide?
3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide has a molecular weight of 388.52 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 166193797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).