7-(3-methyl-5-phenoxypyrazin-2-yl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C25H23N7O3S — CID 129219931

IUPAC7-(3-methyl-5-phenoxypyrazin-2-yl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1nc(Oc2ccccc2)cnc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCNC3)sc3nccc1c23
InChIInChI=1S/C25H23N7O3S/c1-14-22(28-13-18(29-14)35-16-7-3-2-4-8-16)32-17-9-11-27-24-19(17)20(31-25(32)34)21(36-24)23(33)30-15-6-5-10-26-12-15/h2-4,7-9,11,13,15,26H,5-6,10,12H2,1H3,(H,30,33)(H,31,34)/t15-/m1/s1
InChIKeyWCSWULFWLYFGJE-OAHLLOKOSA-N
MW501.57 g/mol
LogP4.35
Rot. Bonds5

About 7-(3-methyl-5-phenoxypyrazin-2-yl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(3-methyl-5-phenoxypyrazin-2-yl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129219931) has the molecular formula C25H23N7O3S and a molecular weight of 501.57 g/mol. Its IUPAC name is 7-(3-methyl-5-phenoxypyrazin-2-yl)-6-oxo-N-[(3R)-piperidin-3-yl]-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-(3-methyl-5-phenoxypyrazin-2-yl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129219931
Molecular FormulaC25H23N7O3S
Molecular Weight501.57 g/mol
Exact Mass501.16
IUPAC Name7-(3-methyl-5-phenoxypyrazin-2-yl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1nc(Oc2ccccc2)cnc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCNC3)sc3nccc1c23
InChIInChI=1S/C25H23N7O3S/c1-14-22(28-13-18(29-14)35-16-7-3-2-4-8-16)32-17-9-11-27-24-19(17)20(31-25(32)34)21(36-24)23(33)30-15-6-5-10-26-12-15/h2-4,7-9,11,13,15,26H,5-6,10,12H2,1H3,(H,30,33)(H,31,34)/t15-/m1/s1
InChIKeyWCSWULFWLYFGJE-OAHLLOKOSA-N
XLogP4.35
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methyl-5-phenoxypyrazin-2-yl)-6-oxo-N-[(3R)-piperidin-3-yl]-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-(3-methyl-5-phenoxypyrazin-2-yl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129219931) is 7-(3-methyl-5-phenoxypyrazin-2-yl)-6-oxo-N-[(3R)-piperidin-3-yl]-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-(3-methyl-5-phenoxypyrazin-2-yl)-6-oxo-N-[(3R)-piperidin-3-yl]-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-(3-methyl-5-phenoxypyrazin-2-yl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1nc(Oc2ccccc2)cnc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCNC3)sc3nccc1c23.
What is the InChIKey of 7-(3-methyl-5-phenoxypyrazin-2-yl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is WCSWULFWLYFGJE-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H23N7O3S/c1-14-22(28-13-18(29-14)35-16-7-3-2-4-8-16)32-17-9-11-27-24-19(17)20(31-25(32)34)21(36-24)23(33)30-15-6-5-10-26-12-15/h2-4,7-9,11,13,15,26H,5-6,10,12H2,1H3,(H,30,33)(H,31,34)/t15-/m1/s1.
What are the key properties of 7-(3-methyl-5-phenoxypyrazin-2-yl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-(3-methyl-5-phenoxypyrazin-2-yl)-6-oxo-N-[(3R)-piperidin-3-yl]-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 501.57 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methyl-5-phenoxypyrazin-2-yl)-6-oxo-N-[(3R)-piperidin-3-yl]-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 129219931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).