(1R,2S,4R)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C19H21NO3S — CID 129378297

IUPAC(1R,2S,4R)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1ccc(-c2csc(CNC(=O)[C@H]3C[C@H]4CC[C@H]3O4)c2)cc1
InChIInChI=1S/C19H21NO3S/c1-22-14-4-2-12(3-5-14)13-8-16(24-11-13)10-20-19(21)17-9-15-6-7-18(17)23-15/h2-5,8,11,15,17-18H,6-7,9-10H2,1H3,(H,20,21)/t15-,17+,18-/m1/s1
InChIKeyPAUJMCKQLIWMGX-BPQIPLTHSA-N
MW343.45 g/mol
LogP3.61
Rot. Bonds5

About (1R,2S,4R)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,4R)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 129378297) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (1R,2S,4R)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4R)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID129378297
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(1R,2S,4R)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1ccc(-c2csc(CNC(=O)[C@H]3C[C@H]4CC[C@H]3O4)c2)cc1
InChIInChI=1S/C19H21NO3S/c1-22-14-4-2-12(3-5-14)13-8-16(24-11-13)10-20-19(21)17-9-15-6-7-18(17)23-15/h2-5,8,11,15,17-18H,6-7,9-10H2,1H3,(H,20,21)/t15-,17+,18-/m1/s1
InChIKeyPAUJMCKQLIWMGX-BPQIPLTHSA-N
XLogP3.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 71982590
(1R,2S,4R)-N-[2-(4-methoxyphenyl)-2-methylpropyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129377795
N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]piperidine-2-carboxamide
CID 119343356
1-cyclopropyl-1-(2-hydroxyethyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]urea
CID 111619363
trans-(1S,2R)-1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-2-methylcyclopropane-1-carboxylic acid
CID 167801951
3-amino-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]propanamide
CID 119343360
(2R)-2-(hydroxymethyl)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]pyrrolidine-1-carboxamide
CID 111619348
3-amino-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]butanamide;hydrochloride
CID 119818238
cis-(1R,2S)-2-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 125118624
4-[(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)methyl]benzoic acid
CID 119353292
(E)-3-[4-(4-methoxyphenyl)thiophen-2-yl]prop-2-enoyl chloride
CID 11161769
N-[(5,6-dimethyl-1H-indol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 171518746

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,4R)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 129378297) is (1R,2S,4R)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,4R)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,4R)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is COc1ccc(-c2csc(CNC(=O)[C@H]3C[C@H]4CC[C@H]3O4)c2)cc1.
What is the InChIKey of (1R,2S,4R)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PAUJMCKQLIWMGX-BPQIPLTHSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-22-14-4-2-12(3-5-14)13-8-16(24-11-13)10-20-19(21)17-9-15-6-7-18(17)23-15/h2-5,8,11,15,17-18H,6-7,9-10H2,1H3,(H,20,21)/t15-,17+,18-/m1/s1.
What are the key properties of (1R,2S,4R)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,4R)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 129378297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).