5-N-ethyl-8-N-[4-[methylsulfanyl(methylsulfonyl)amino]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C20H25N7O4S2 — CID 155001447

IUPAC5-N-ethyl-8-N-[4-[methylsulfanyl(methylsulfonyl)amino]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCCNC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(N(SC)S(C)(=O)=O)ccn1)C1CCN2C1
InChIInChI=1S/C20H25N7O4S2/c1-4-21-19(28)15-5-6-16-18(23-15)26(14-8-10-25(16)12-14)20(29)24-17-11-13(7-9-22-17)27(32-2)33(3,30)31/h5-7,9,11,14H,4,8,10,12H2,1-3H3,(H,21,28)(H,22,24,29)
InChIKeyBMPCJJTWVCZMHL-UHFFFAOYSA-N
MW491.60 g/mol
LogP1.90
Rot. Bonds6

About 5-N-ethyl-8-N-[4-[methylsulfanyl(methylsulfonyl)amino]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

5-N-ethyl-8-N-[4-[methylsulfanyl(methylsulfonyl)amino]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 155001447) has the molecular formula C20H25N7O4S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 5-N-ethyl-8-N-[4-[methylsulfanyl(methylsulfonyl)amino]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name5-N-ethyl-8-N-[4-[methylsulfanyl(methylsulfonyl)amino]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID155001447
Molecular FormulaC20H25N7O4S2
Molecular Weight491.60 g/mol
Exact Mass491.14
IUPAC Name5-N-ethyl-8-N-[4-[methylsulfanyl(methylsulfonyl)amino]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCCNC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(N(SC)S(C)(=O)=O)ccn1)C1CCN2C1
InChIInChI=1S/C20H25N7O4S2/c1-4-21-19(28)15-5-6-16-18(23-15)26(14-8-10-25(16)12-14)20(29)24-17-11-13(7-9-22-17)27(32-2)33(3,30)31/h5-7,9,11,14H,4,8,10,12H2,1-3H3,(H,21,28)(H,22,24,29)
InChIKeyBMPCJJTWVCZMHL-UHFFFAOYSA-N
XLogP1.90
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-ethyl-8-N-[4-[methylsulfanyl(methylsulfonyl)amino]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of 5-N-ethyl-8-N-[4-[methylsulfanyl(methylsulfonyl)amino]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 155001447) is 5-N-ethyl-8-N-[4-[methylsulfanyl(methylsulfonyl)amino]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for 5-N-ethyl-8-N-[4-[methylsulfanyl(methylsulfonyl)amino]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for 5-N-ethyl-8-N-[4-[methylsulfanyl(methylsulfonyl)amino]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is CCNC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(N(SC)S(C)(=O)=O)ccn1)C1CCN2C1.
What is the InChIKey of 5-N-ethyl-8-N-[4-[methylsulfanyl(methylsulfonyl)amino]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is BMPCJJTWVCZMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O4S2/c1-4-21-19(28)15-5-6-16-18(23-15)26(14-8-10-25(16)12-14)20(29)24-17-11-13(7-9-22-17)27(32-2)33(3,30)31/h5-7,9,11,14H,4,8,10,12H2,1-3H3,(H,21,28)(H,22,24,29).
What are the key properties of 5-N-ethyl-8-N-[4-[methylsulfanyl(methylsulfonyl)amino]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
5-N-ethyl-8-N-[4-[methylsulfanyl(methylsulfonyl)amino]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 491.60 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-ethyl-8-N-[4-[methylsulfanyl(methylsulfonyl)amino]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 155001447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).