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

C20H24N4O2S — CID 56906611

IUPAC2-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1cccc([C@@H]2CN(c3nc(C(N)=O)cs3)[C@@H]3C4CCN(CC4)[C@@H]32)c1
InChIInChI=1S/C20H24N4O2S/c1-26-14-4-2-3-13(9-14)15-10-24(20-22-16(11-27-20)19(21)25)17-12-5-7-23(8-6-12)18(15)17/h2-4,9,11-12,15,17-18H,5-8,10H2,1H3,(H2,21,25)/t15-,17+,18+/m0/s1
InChIKeyCKZRRDGSLXKHAB-CGTJXYLNSA-N
MW384.51 g/mol
LogP2.32
Rot. Bonds4

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

2-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide (PubChem CID 56906611) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide
PubChem CID56906611
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name2-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1cccc([C@@H]2CN(c3nc(C(N)=O)cs3)[C@@H]3C4CCN(CC4)[C@@H]32)c1
InChIInChI=1S/C20H24N4O2S/c1-26-14-4-2-3-13(9-14)15-10-24(20-22-16(11-27-20)19(21)25)17-12-5-7-23(8-6-12)18(15)17/h2-4,9,11-12,15,17-18H,5-8,10H2,1H3,(H2,21,25)/t15-,17+,18+/m0/s1
InChIKeyCKZRRDGSLXKHAB-CGTJXYLNSA-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-[(2S,3R,6S)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide
CID 133138807
[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 56917874
6-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile
CID 72935804
2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid
CID 133119550
2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3,4-thiadiazole
CID 56881934
[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylthiophen-2-yl)methanone
CID 72913441
1-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylsulfanylethanone
CID 56885133
5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol
CID 56893865
(2R,3S,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56887688
(2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56888490
[(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-imidazol-4-yl)methanone
CID 133136063
1-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-methylsulfanylpropan-1-one
CID 133132327

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 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) is 2-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide is COc1cccc([C@@H]2CN(c3nc(C(N)=O)cs3)[C@@H]3C4CCN(CC4)[C@@H]32)c1.
What is the InChIKey of 2-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is CKZRRDGSLXKHAB-CGTJXYLNSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-26-14-4-2-3-13(9-14)15-10-24(20-22-16(11-27-20)19(21)25)17-12-5-7-23(8-6-12)18(15)17/h2-4,9,11-12,15,17-18H,5-8,10H2,1H3,(H2,21,25)/t15-,17+,18+/m0/s1.
What are the key properties of 2-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide?
2-[(2R,3R,6R)-3-(3-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-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56906611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).