(1R,2S,8R,9S)-11-(6-methylpyrazin-2-yl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

C21H26N6O2S — CID 171386931

IUPAC(1R,2S,8R,9S)-11-(6-methylpyrazin-2-yl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESCc1cncc(N2C[C@H]3C[C@@H](C2)[C@H](C(=O)NCc2nccs2)N2C(=O)CCC[C@@H]32)n1
InChIInChI=1S/C21H26N6O2S/c1-13-8-22-9-17(25-13)26-11-14-7-15(12-26)20(27-16(14)3-2-4-19(27)28)21(29)24-10-18-23-5-6-30-18/h5-6,8-9,14-16,20H,2-4,7,10-12H2,1H3,(H,24,29)/t14-,15+,16+,20-/m1/s1
InChIKeyHDSFUCBDZQXHJS-NARAOEGZSA-N
MW426.55 g/mol
LogP1.76
Rot. Bonds4

About (1R,2S,8R,9S)-11-(6-methylpyrazin-2-yl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

(1R,2S,8R,9S)-11-(6-methylpyrazin-2-yl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (PubChem CID 171386931) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is (1R,2S,8R,9S)-11-(6-methylpyrazin-2-yl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.

Molecular Properties

Compound Name(1R,2S,8R,9S)-11-(6-methylpyrazin-2-yl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
PubChem CID171386931
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name(1R,2S,8R,9S)-11-(6-methylpyrazin-2-yl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESCc1cncc(N2C[C@H]3C[C@@H](C2)[C@H](C(=O)NCc2nccs2)N2C(=O)CCC[C@@H]32)n1
InChIInChI=1S/C21H26N6O2S/c1-13-8-22-9-17(25-13)26-11-14-7-15(12-26)20(27-16(14)3-2-4-19(27)28)21(29)24-10-18-23-5-6-30-18/h5-6,8-9,14-16,20H,2-4,7,10-12H2,1H3,(H,24,29)/t14-,15+,16+,20-/m1/s1
InChIKeyHDSFUCBDZQXHJS-NARAOEGZSA-N
XLogP1.76
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,2S,8R,9S)-11-(6-methylpyrazin-2-yl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide with MolForge

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Related Compounds

(1S,2S,8R,9R)-6-oxo-11-(pyridin-4-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992305
(1R,2S,8R,9S)-11-(2-methylpyrimidin-4-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171388169
(1S,2S,8R,9R)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992004
(1S,2S,8R,9R)-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171991815
(1S,2S,8R,9R)-6-oxo-N-[(1S)-1-phenylethyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992229
(1S,2S,8R,9R)-N-benzyl-11-(5-cyano-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992027
(1R,2S,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171386003
6-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide
CID 169417722
(1S,8R,9R)-6-oxo-11-pyrazin-2-yl-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171992117
(1S,2S,8R,9R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-11-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992328
5-oxo-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
CID 110746410
(1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-thieno[3,2-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171991957

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,9S)-11-(6-methylpyrazin-2-yl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The IUPAC name of (1R,2S,8R,9S)-11-(6-methylpyrazin-2-yl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (CID 171386931) is (1R,2S,8R,9S)-11-(6-methylpyrazin-2-yl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.
What is the SMILES notation for (1R,2S,8R,9S)-11-(6-methylpyrazin-2-yl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The canonical SMILES for (1R,2S,8R,9S)-11-(6-methylpyrazin-2-yl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is Cc1cncc(N2C[C@H]3C[C@@H](C2)[C@H](C(=O)NCc2nccs2)N2C(=O)CCC[C@@H]32)n1.
What is the InChIKey of (1R,2S,8R,9S)-11-(6-methylpyrazin-2-yl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The InChIKey is HDSFUCBDZQXHJS-NARAOEGZSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-13-8-22-9-17(25-13)26-11-14-7-15(12-26)20(27-16(14)3-2-4-19(27)28)21(29)24-10-18-23-5-6-30-18/h5-6,8-9,14-16,20H,2-4,7,10-12H2,1H3,(H,24,29)/t14-,15+,16+,20-/m1/s1.
What are the key properties of (1R,2S,8R,9S)-11-(6-methylpyrazin-2-yl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
(1R,2S,8R,9S)-11-(6-methylpyrazin-2-yl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide has a molecular weight of 426.55 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-11-(6-methylpyrazin-2-yl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is sourced from PubChem (CID 171386931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).