7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C19H17N5O3S — CID 175778971

IUPAC7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1nc(OC2CCC2)ccc1N1C(=O)Nc2c(C(N)=O)sc3nccc1c23
InChIInChI=1S/C19H17N5O3S/c1-9-11(5-6-13(22-9)27-10-3-2-4-10)24-12-7-8-21-18-14(12)15(23-19(24)26)16(28-18)17(20)25/h5-8,10H,2-4H2,1H3,(H2,20,25)(H,23,26)
InChIKeyGAPXCOOGWUDVHD-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.71
Rot. Bonds4

About 7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175778971) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175778971
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1nc(OC2CCC2)ccc1N1C(=O)Nc2c(C(N)=O)sc3nccc1c23
InChIInChI=1S/C19H17N5O3S/c1-9-11(5-6-13(22-9)27-10-3-2-4-10)24-12-7-8-21-18-14(12)15(23-19(24)26)16(28-18)17(20)25/h5-8,10H,2-4H2,1H3,(H2,20,25)(H,23,26)
InChIKeyGAPXCOOGWUDVHD-UHFFFAOYSA-N
XLogP3.71
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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Related Compounds

N-cyclopentyl-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234035
N-[(1S,2R)-2-[[[7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-hydroxymethyl]amino]cyclohexyl]prop-2-enamide
CID 129233882
7-[2-methyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 145330332
N-[(2S)-2-acetamidocyclopentyl]-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 131973856
N-[(1R,2R)-2-acetamidocyclopentyl]-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234206
CID 163692908
CID 163692908
N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(2-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234370
7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;formic acid
CID 142369261
7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(propanoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 131973857
7-(2-cyclobutyloxy-3,4-dimethyl-3,4-dihydropyridin-5-yl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
CID 155174187
7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234176
7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 139497253

Frequently Asked Questions

What is the IUPAC name of 7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175778971) is 7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1nc(OC2CCC2)ccc1N1C(=O)Nc2c(C(N)=O)sc3nccc1c23.
What is the InChIKey of 7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is GAPXCOOGWUDVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-9-11(5-6-13(22-9)27-10-3-2-4-10)24-12-7-8-21-18-14(12)15(23-19(24)26)16(28-18)17(20)25/h5-8,10H,2-4H2,1H3,(H2,20,25)(H,23,26).
What are the key properties of 7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175778971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).