[3-(hydroxymethyl)-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methoxy-5-phenyl-1,3-thiazol-4-yl)methanone

C18H20N2O3S — CID 151857279

IUPAC[3-(hydroxymethyl)-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methoxy-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCOc1nc(C(=O)N2C(CO)CC3CC2C3)c(-c2ccccc2)s1
InChIInChI=1S/C18H20N2O3S/c1-23-18-19-15(16(24-18)12-5-3-2-4-6-12)17(22)20-13-7-11(8-13)9-14(20)10-21/h2-6,11,13-14,21H,7-10H2,1H3
InChIKeySJYMNRRJDCZZGH-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.80
Rot. Bonds4

About [3-(hydroxymethyl)-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methoxy-5-phenyl-1,3-thiazol-4-yl)methanone

[3-(hydroxymethyl)-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methoxy-5-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 151857279) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is [3-(hydroxymethyl)-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methoxy-5-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methoxy-5-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID151857279
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name[3-(hydroxymethyl)-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methoxy-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCOc1nc(C(=O)N2C(CO)CC3CC2C3)c(-c2ccccc2)s1
InChIInChI=1S/C18H20N2O3S/c1-23-18-19-15(16(24-18)12-5-3-2-4-6-12)17(22)20-13-7-11(8-13)9-14(20)10-21/h2-6,11,13-14,21H,7-10H2,1H3
InChIKeySJYMNRRJDCZZGH-UHFFFAOYSA-N
XLogP2.80
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,3S,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 67285918
[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 142536059
1-azabicyclo[2.2.2]octan-3-ylmethyl N-(2-methoxy-5-phenyl-1,3-thiazol-4-yl)carbamate
CID 59291366
(2-amino-5-phenyl-1,3-thiazol-4-yl)-[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]methanone
CID 155961272
(1S,3R,4S)-2-[5-(3-chlorophenyl)-2-ethoxy-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 67285704
[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methoxy-1,3-thiazol-4-yl]methanone
CID 23146360
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 110649173
(2-methyl-5-phenyl-1,3-thiazol-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 110648662
[(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 67286470
[(1S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 67081507
(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[4.1.0]heptan-2-yl]methanone
CID 161418573
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-phenyl-1,3-thiazol-4-yl)methanone
CID 110649513

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methoxy-5-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-(hydroxymethyl)-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methoxy-5-phenyl-1,3-thiazol-4-yl)methanone (CID 151857279) is [3-(hydroxymethyl)-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methoxy-5-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-(hydroxymethyl)-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methoxy-5-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-(hydroxymethyl)-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methoxy-5-phenyl-1,3-thiazol-4-yl)methanone is COc1nc(C(=O)N2C(CO)CC3CC2C3)c(-c2ccccc2)s1.
What is the InChIKey of [3-(hydroxymethyl)-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methoxy-5-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is SJYMNRRJDCZZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-23-18-19-15(16(24-18)12-5-3-2-4-6-12)17(22)20-13-7-11(8-13)9-14(20)10-21/h2-6,11,13-14,21H,7-10H2,1H3.
What are the key properties of [3-(hydroxymethyl)-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methoxy-5-phenyl-1,3-thiazol-4-yl)methanone?
[3-(hydroxymethyl)-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methoxy-5-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 344.44 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methoxy-5-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 151857279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).