1-[(4aR,8aR)-4a-(hydroxymethyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone

C20H27N3O3S — CID 165428888

IUPAC1-[(4aR,8aR)-4a-(hydroxymethyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone
SMILESCC(=O)N1CC[C@]2(CO)CCCN(Cc3nc(-c4cccs4)oc3C)[C@H]2C1
InChIInChI=1S/C20H27N3O3S/c1-14-16(21-19(26-14)17-5-3-10-27-17)11-23-8-4-6-20(13-24)7-9-22(15(2)25)12-18(20)23/h3,5,10,18,24H,4,6-9,11-13H2,1-2H3/t18-,20-/m0/s1
InChIKeyYHKHFJITEMHAKZ-ICSRJNTNSA-N
MW389.52 g/mol
LogP2.91
Rot. Bonds4

About 1-[(4aR,8aR)-4a-(hydroxymethyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone

1-[(4aR,8aR)-4a-(hydroxymethyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone (PubChem CID 165428888) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[(4aR,8aR)-4a-(hydroxymethyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-4a-(hydroxymethyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone
PubChem CID165428888
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name1-[(4aR,8aR)-4a-(hydroxymethyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone
SMILESCC(=O)N1CC[C@]2(CO)CCCN(Cc3nc(-c4cccs4)oc3C)[C@H]2C1
InChIInChI=1S/C20H27N3O3S/c1-14-16(21-19(26-14)17-5-3-10-27-17)11-23-8-4-6-20(13-24)7-9-22(15(2)25)12-18(20)23/h3,5,10,18,24H,4,6-9,11-13H2,1-2H3/t18-,20-/m0/s1
InChIKeyYHKHFJITEMHAKZ-ICSRJNTNSA-N
XLogP2.91
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4aR,8aR)-4a-(hydroxymethyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone with MolForge

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Related Compounds

[1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 62014930
[(2R)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 78916202
5-methyl-2-thiophen-2-yl-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3-oxazole
CID 30238949
5-methyl-2-thiophen-2-yl-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3-oxazole
CID 30238946
[3-methyl-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 102788849
6-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119136532
[(3aR,7aR)-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137337170
(4R)-4-(hydroxymethyl)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,3-oxazolidin-2-one
CID 97277452
5-methyl-4-[[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
CID 26333322
4-hydroxy-1-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]piperidine-4-carboxamide
CID 146084239
(4R)-5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
CID 95874393
4-[(2,5-dimethylpiperazin-1-yl)methyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole
CID 64980669

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-4a-(hydroxymethyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone?
The IUPAC name of 1-[(4aR,8aR)-4a-(hydroxymethyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone (CID 165428888) is 1-[(4aR,8aR)-4a-(hydroxymethyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-4a-(hydroxymethyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone?
The canonical SMILES for 1-[(4aR,8aR)-4a-(hydroxymethyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone is CC(=O)N1CC[C@]2(CO)CCCN(Cc3nc(-c4cccs4)oc3C)[C@H]2C1.
What is the InChIKey of 1-[(4aR,8aR)-4a-(hydroxymethyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone?
The InChIKey is YHKHFJITEMHAKZ-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-14-16(21-19(26-14)17-5-3-10-27-17)11-23-8-4-6-20(13-24)7-9-22(15(2)25)12-18(20)23/h3,5,10,18,24H,4,6-9,11-13H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of 1-[(4aR,8aR)-4a-(hydroxymethyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone?
1-[(4aR,8aR)-4a-(hydroxymethyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone has a molecular weight of 389.52 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-4a-(hydroxymethyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone is sourced from PubChem (CID 165428888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).