(1R,2S,8S,9S)-11-(5-amino-1,3,4-thiadiazol-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C21H27N5O2S — CID 164694001

IUPAC(1R,2S,8S,9S)-11-(5-amino-1,3,4-thiadiazol-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4nnc(N)s4)C3)[C@@H]3CCCC(=O)N32)c1
InChIInChI=1S/C21H27N5O2S/c1-28-16-5-2-4-13(8-16)9-18-15-10-14(17-6-3-7-19(27)26(17)18)11-25(12-15)21-24-23-20(22)29-21/h2,4-5,8,14-15,17-18H,3,6-7,9-12H2,1H3,(H2,22,23)/t14-,15+,17+,18+/m1/s1
InChIKeyZEDPRQWUYKCXOW-FZCLSBEQSA-N
MW413.55 g/mol
LogP2.58
Rot. Bonds4

About (1R,2S,8S,9S)-11-(5-amino-1,3,4-thiadiazol-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-11-(5-amino-1,3,4-thiadiazol-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164694001) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is (1R,2S,8S,9S)-11-(5-amino-1,3,4-thiadiazol-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-11-(5-amino-1,3,4-thiadiazol-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164694001
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name(1R,2S,8S,9S)-11-(5-amino-1,3,4-thiadiazol-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4nnc(N)s4)C3)[C@@H]3CCCC(=O)N32)c1
InChIInChI=1S/C21H27N5O2S/c1-28-16-5-2-4-13(8-16)9-18-15-10-14(17-6-3-7-19(27)26(17)18)11-25(12-15)21-24-23-20(22)29-21/h2,4-5,8,14-15,17-18H,3,6-7,9-12H2,1H3,(H2,22,23)/t14-,15+,17+,18+/m1/s1
InChIKeyZEDPRQWUYKCXOW-FZCLSBEQSA-N
XLogP2.58
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,2S,8S,9S)-11-(5-amino-1,3,4-thiadiazol-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(5-methylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164687996
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[3-(methylamino)pyrazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164687944
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164688316
(1R,2S,8S,9S)-11-(1-aminocyclobutanecarbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165417524
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163311364
(1R,2S,8S,9S)-11-(1H-imidazole-5-carbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163316686
(1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163307049
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 163318733
4-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-2-amine
CID 163306963
2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 133464861
(1R,2S,8S,9S)-8-benzyl-11-quinoxalin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164693519
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 163314815

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-11-(5-amino-1,3,4-thiadiazol-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-11-(5-amino-1,3,4-thiadiazol-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164694001) is (1R,2S,8S,9S)-11-(5-amino-1,3,4-thiadiazol-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-11-(5-amino-1,3,4-thiadiazol-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-11-(5-amino-1,3,4-thiadiazol-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is COc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4nnc(N)s4)C3)[C@@H]3CCCC(=O)N32)c1.
What is the InChIKey of (1R,2S,8S,9S)-11-(5-amino-1,3,4-thiadiazol-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is ZEDPRQWUYKCXOW-FZCLSBEQSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-28-16-5-2-4-13(8-16)9-18-15-10-14(17-6-3-7-19(27)26(17)18)11-25(12-15)21-24-23-20(22)29-21/h2,4-5,8,14-15,17-18H,3,6-7,9-12H2,1H3,(H2,22,23)/t14-,15+,17+,18+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-11-(5-amino-1,3,4-thiadiazol-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-11-(5-amino-1,3,4-thiadiazol-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 413.55 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-11-(5-amino-1,3,4-thiadiazol-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164694001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).