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

C18H19FN4O2S — CID 155492059

IUPACN-[[(1S,5S,6R,7R)-3-(5-fluoropyrimidin-2-yl)-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(c3ncc(F)cn3)C[C@]23CC[C@H]1O3)c1cccs1
InChIInChI=1S/C18H19FN4O2S/c19-11-6-21-17(22-7-11)23-9-13-12(14-3-4-18(13,10-23)25-14)8-20-16(24)15-2-1-5-26-15/h1-2,5-7,12-14H,3-4,8-10H2,(H,20,24)/t12-,13+,14+,18+/m0/s1
InChIKeyATDSTUMZHXOWFE-HNSFDTNUSA-N
MW374.44 g/mol
LogP2.09
Rot. Bonds4

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

N-[[(1S,5S,6R,7R)-3-(5-fluoropyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide (PubChem CID 155492059) has the molecular formula C18H19FN4O2S and a molecular weight of 374.44 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(5-fluoropyrimidin-2-yl)-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-(5-fluoropyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide
PubChem CID155492059
Molecular FormulaC18H19FN4O2S
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC NameN-[[(1S,5S,6R,7R)-3-(5-fluoropyrimidin-2-yl)-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(c3ncc(F)cn3)C[C@]23CC[C@H]1O3)c1cccs1
InChIInChI=1S/C18H19FN4O2S/c19-11-6-21-17(22-7-11)23-9-13-12(14-3-4-18(13,10-23)25-14)8-20-16(24)15-2-1-5-26-15/h1-2,5-7,12-14H,3-4,8-10H2,(H,20,24)/t12-,13+,14+,18+/m0/s1
InChIKeyATDSTUMZHXOWFE-HNSFDTNUSA-N
XLogP2.09
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(5-fluoropyrimidin-2-yl)-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-(5-fluoropyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide (CID 155492059) is N-[[(1S,5S,6R,7R)-3-(5-fluoropyrimidin-2-yl)-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-(5-fluoropyrimidin-2-yl)-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-(5-fluoropyrimidin-2-yl)-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(c3ncc(F)cn3)C[C@]23CC[C@H]1O3)c1cccs1.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(5-fluoropyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide?
The InChIKey is ATDSTUMZHXOWFE-HNSFDTNUSA-N. The full InChI is InChI=1S/C18H19FN4O2S/c19-11-6-21-17(22-7-11)23-9-13-12(14-3-4-18(13,10-23)25-14)8-20-16(24)15-2-1-5-26-15/h1-2,5-7,12-14H,3-4,8-10H2,(H,20,24)/t12-,13+,14+,18+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(5-fluoropyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide?
N-[[(1S,5S,6R,7R)-3-(5-fluoropyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-(5-fluoropyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 155492059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).