2-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide

C20H24N4O2S — CID 133138807

IUPAC2-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccccc1[C@@H]1CN(c2nc(C(N)=O)cs2)[C@H]2C3CCN(CC3)[C@@H]12
InChIInChI=1S/C20H24N4O2S/c1-26-16-5-3-2-4-13(16)14-10-24(20-22-15(11-27-20)19(21)25)17-12-6-8-23(9-7-12)18(14)17/h2-5,11-12,14,17-18H,6-10H2,1H3,(H2,21,25)/t14-,17-,18-/m0/s1
InChIKeyFBIGYOTZNUYOBG-WBAXXEDZSA-N
MW384.51 g/mol
LogP2.32
Rot. Bonds4

About 2-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide

2-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide (PubChem CID 133138807) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide
PubChem CID133138807
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name2-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccccc1[C@@H]1CN(c2nc(C(N)=O)cs2)[C@H]2C3CCN(CC3)[C@@H]12
InChIInChI=1S/C20H24N4O2S/c1-26-16-5-3-2-4-13(16)14-10-24(20-22-15(11-27-20)19(21)25)17-12-6-8-23(9-7-12)18(14)17/h2-5,11-12,14,17-18H,6-10H2,1H3,(H2,21,25)/t14-,17-,18-/m0/s1
InChIKeyFBIGYOTZNUYOBG-WBAXXEDZSA-N
XLogP2.32
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide
CID 56906611
[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 56907663
(2S,3R,6S)-3-(2-methoxyphenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133117077
(2R,3R,6R)-3-(2-methoxyphenyl)-5-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56911529
[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone
CID 56895944
2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3,4-thiadiazole
CID 56881934
2-cyclopropyl-1-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56893305
1-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-one
CID 56915748
[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrrol-2-yl)methanone
CID 56898075
2-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
CID 95551992
6-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione
CID 133115190
2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carboxamide
CID 173183392

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide (CID 133138807) is 2-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide is COc1ccccc1[C@@H]1CN(c2nc(C(N)=O)cs2)[C@H]2C3CCN(CC3)[C@@H]12.
What is the InChIKey of 2-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is FBIGYOTZNUYOBG-WBAXXEDZSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-26-16-5-3-2-4-13(16)14-10-24(20-22-15(11-27-20)19(21)25)17-12-6-8-23(9-7-12)18(14)17/h2-5,11-12,14,17-18H,6-10H2,1H3,(H2,21,25)/t14-,17-,18-/m0/s1.
What are the key properties of 2-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide?
2-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 384.51 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 133138807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).