1-[(1S,9R)-5-[(3S)-3-hydroxypiperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

C20H25N5O2S — CID 95794802

IUPAC1-[(1S,9R)-5-[(3S)-3-hydroxypiperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2[C@@H]3CC[C@H]2c2cnc(N4CCC[C@H](O)C4)nc2C3)cs1
InChIInChI=1S/C20H25N5O2S/c1-12-22-13(11-28-12)7-19(27)25-14-4-5-18(25)16-9-21-20(23-17(16)8-14)24-6-2-3-15(26)10-24/h9,11,14-15,18,26H,2-8,10H2,1H3/t14-,15+,18+/m1/s1
InChIKeyRCXNBOIZDJIZJX-VKJFTORMSA-N
MW399.52 g/mol
LogP2.03
Rot. Bonds3

About 1-[(1S,9R)-5-[(3S)-3-hydroxypiperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

1-[(1S,9R)-5-[(3S)-3-hydroxypiperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 95794802) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-[(1S,9R)-5-[(3S)-3-hydroxypiperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(1S,9R)-5-[(3S)-3-hydroxypiperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID95794802
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name1-[(1S,9R)-5-[(3S)-3-hydroxypiperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2[C@@H]3CC[C@H]2c2cnc(N4CCC[C@H](O)C4)nc2C3)cs1
InChIInChI=1S/C20H25N5O2S/c1-12-22-13(11-28-12)7-19(27)25-14-4-5-18(25)16-9-21-20(23-17(16)8-14)24-6-2-3-15(26)10-24/h9,11,14-15,18,26H,2-8,10H2,1H3/t14-,15+,18+/m1/s1
InChIKeyRCXNBOIZDJIZJX-VKJFTORMSA-N
XLogP2.03
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,9R)-5-[(3S)-3-hydroxypiperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone with MolForge

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Related Compounds

2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,9S)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
CID 51587320
(3S)-1-[(1S,9S)-12-[(4-hydroxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol
CID 124916203
(3S)-1-[(1S,9S)-12-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol
CID 125037404
(3R)-1-[(1S,9S)-12-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol
CID 125037403
(3R)-1-[(1S,9S)-12-(1-ethylpyrazol-4-yl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol
CID 125003028
1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-3-ol
CID 60645207
1-[(2R)-2-(6-methylpyrazin-2-yl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 125026523
(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-(1,3-thiazol-4-yl)methanone
CID 46961279
2-[8-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79611899
[1-[12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol
CID 46953636
2-imidazol-1-yl-1-[(1S,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
CID 98078208
2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 110106854

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,9R)-5-[(3S)-3-hydroxypiperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[(1S,9R)-5-[(3S)-3-hydroxypiperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 95794802) is 1-[(1S,9R)-5-[(3S)-3-hydroxypiperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[(1S,9R)-5-[(3S)-3-hydroxypiperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[(1S,9R)-5-[(3S)-3-hydroxypiperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is Cc1nc(CC(=O)N2[C@@H]3CC[C@H]2c2cnc(N4CCC[C@H](O)C4)nc2C3)cs1.
What is the InChIKey of 1-[(1S,9R)-5-[(3S)-3-hydroxypiperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is RCXNBOIZDJIZJX-VKJFTORMSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-12-22-13(11-28-12)7-19(27)25-14-4-5-18(25)16-9-21-20(23-17(16)8-14)24-6-2-3-15(26)10-24/h9,11,14-15,18,26H,2-8,10H2,1H3/t14-,15+,18+/m1/s1.
What are the key properties of 1-[(1S,9R)-5-[(3S)-3-hydroxypiperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-[(1S,9R)-5-[(3S)-3-hydroxypiperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 399.52 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,9R)-5-[(3S)-3-hydroxypiperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 95794802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).