N-[[(1S,5S,6R,7R)-3-(3-chloro-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide

C19H20ClN3O2S — CID 155498876

IUPACN-[[(1S,5S,6R,7R)-3-(3-chloro-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NC[C@H]1[C@H]2CN(c3ncccc3Cl)C[C@]23CC[C@H]1O3)c1cccs1
InChIInChI=1S/C19H20ClN3O2S/c20-14-3-1-7-21-17(14)23-10-13-12(15-5-6-19(13,11-23)25-15)9-22-18(24)16-4-2-8-26-16/h1-4,7-8,12-13,15H,5-6,9-11H2,(H,22,24)/t12-,13+,15+,19+/m0/s1
InChIKeyBQNDUCRPDLUYAV-FAYLSGKYSA-N
MW389.91 g/mol
LogP3.21
Rot. Bonds4

About N-[[(1S,5S,6R,7R)-3-(3-chloro-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide

N-[[(1S,5S,6R,7R)-3-(3-chloro-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide (PubChem CID 155498876) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(3-chloro-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(3-chloro-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide
PubChem CID155498876
Molecular FormulaC19H20ClN3O2S
Molecular Weight389.91 g/mol
Exact Mass389.10
IUPAC NameN-[[(1S,5S,6R,7R)-3-(3-chloro-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NC[C@H]1[C@H]2CN(c3ncccc3Cl)C[C@]23CC[C@H]1O3)c1cccs1
InChIInChI=1S/C19H20ClN3O2S/c20-14-3-1-7-21-17(14)23-10-13-12(15-5-6-19(13,11-23)25-15)9-22-18(24)16-4-2-8-26-16/h1-4,7-8,12-13,15H,5-6,9-11H2,(H,22,24)/t12-,13+,15+,19+/m0/s1
InChIKeyBQNDUCRPDLUYAV-FAYLSGKYSA-N
XLogP3.21
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,5S,6R,7R)-3-(3-chloro-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide with MolForge

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Related Compounds

2-methyl-N-[[(1S,5S,6R,7R)-3-(3-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide
CID 155912231
N-[[(1S,5S,6R,7R)-3-[(6-methyl-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide
CID 155505884
N-[[(1S,5S,6R,7R)-3-(4-methylpentanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide
CID 155498772
N-[[(1S,5S,6R,7R)-3-(2-methyl-4-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-2-ylacetamide
CID 155496339
5-methyl-N-[[(1S,5S,6R,7R)-3-(3-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide
CID 155918675
N-[[(1S,5S,6R,7R)-3-(2-methylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155509374
2-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylpyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155500331
2,3-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methylpyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155918844
4-methyl-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2,5-thiadiazole-3-carboxamide
CID 155491937
N-[[(1S,5S,6R,7R)-3-(3,6-dimethylpyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155491463
N-[[(1S,5S,6R,7R)-3-(5-ethylpyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-2-carboxamide
CID 155508406
N-[[(1S,5S,6R,7R)-3-[(5-chlorothiophen-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide
CID 155502892

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(3-chloro-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(3-chloro-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide (CID 155498876) is N-[[(1S,5S,6R,7R)-3-(3-chloro-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(3-chloro-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(3-chloro-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide is O=C(NC[C@H]1[C@H]2CN(c3ncccc3Cl)C[C@]23CC[C@H]1O3)c1cccs1.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(3-chloro-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide?
The InChIKey is BQNDUCRPDLUYAV-FAYLSGKYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S/c20-14-3-1-7-21-17(14)23-10-13-12(15-5-6-19(13,11-23)25-15)9-22-18(24)16-4-2-8-26-16/h1-4,7-8,12-13,15H,5-6,9-11H2,(H,22,24)/t12-,13+,15+,19+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(3-chloro-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide?
N-[[(1S,5S,6R,7R)-3-(3-chloro-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide has a molecular weight of 389.91 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-(3-chloro-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 155498876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).