2-[[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-5-methyl-1,3,4-thiadiazole

C22H29FN4S — CID 164698159

IUPAC2-[[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(CN2C[C@H]3C[C@@H](C2)[C@H](Cc2cccc(F)c2)N2CCCC[C@@H]32)s1
InChIInChI=1S/C22H29FN4S/c1-15-24-25-22(28-15)14-26-12-17-11-18(13-26)21(27-8-3-2-7-20(17)27)10-16-5-4-6-19(23)9-16/h4-6,9,17-18,20-21H,2-3,7-8,10-14H2,1H3/t17-,18+,20+,21+/m1/s1
InChIKeyFTQXYELICDZCTO-ZFMNYDKASA-N
MW400.57 g/mol
LogP3.90
Rot. Bonds4

About 2-[[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-5-methyl-1,3,4-thiadiazole

2-[[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 164698159) has the molecular formula C22H29FN4S and a molecular weight of 400.57 g/mol. Its IUPAC name is 2-[[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-5-methyl-1,3,4-thiadiazole
PubChem CID164698159
Molecular FormulaC22H29FN4S
Molecular Weight400.57 g/mol
Exact Mass400.21
IUPAC Name2-[[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(CN2C[C@H]3C[C@@H](C2)[C@H](Cc2cccc(F)c2)N2CCCC[C@@H]32)s1
InChIInChI=1S/C22H29FN4S/c1-15-24-25-22(28-15)14-26-12-17-11-18(13-26)21(27-8-3-2-7-20(17)27)10-16-5-4-6-19(23)9-16/h4-6,9,17-18,20-21H,2-3,7-8,10-14H2,1H3/t17-,18+,20+,21+/m1/s1
InChIKeyFTQXYELICDZCTO-ZFMNYDKASA-N
XLogP3.90
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-5-methyl-1,3,4-thiadiazole with MolForge

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Related Compounds

[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-phenylmethanone
CID 163310022
6-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidine-2,4-diamine
CID 164699904
(2S)-2-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidine-1-carboxamide
CID 163306840
(2-ethylpyrimidin-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
CID 163317594
1-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-pyrazol-1-ylethanone
CID 165418010
6-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide
CID 164692094
4-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
CID 163309204
(5R)-5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidin-2-one
CID 163313953
(4-chloro-1H-pyrazol-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
CID 163304972
2-[[2-(3-fluorophenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 56901808
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 163318733
2-(3-fluorophenyl)-5-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1,3,4-oxadiazole;formic acid
CID 171317086

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-5-methyl-1,3,4-thiadiazole (CID 164698159) is 2-[[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(CN2C[C@H]3C[C@@H](C2)[C@H](Cc2cccc(F)c2)N2CCCC[C@@H]32)s1.
What is the InChIKey of 2-[[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is FTQXYELICDZCTO-ZFMNYDKASA-N. The full InChI is InChI=1S/C22H29FN4S/c1-15-24-25-22(28-15)14-26-12-17-11-18(13-26)21(27-8-3-2-7-20(17)27)10-16-5-4-6-19(23)9-16/h4-6,9,17-18,20-21H,2-3,7-8,10-14H2,1H3/t17-,18+,20+,21+/m1/s1.
What are the key properties of 2-[[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-5-methyl-1,3,4-thiadiazole?
2-[[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 400.57 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 164698159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).