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

C18H19FN4O2S — CID 155494446

IUPACN-[[(1S,5S,6R,7R)-3-(5-fluoropyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide
SMILESO=C(NC[C@H]1[C@H]2CN(c3ncc(F)cn3)C[C@]23CC[C@H]1O3)c1ccsc1
InChIInChI=1S/C18H19FN4O2S/c19-12-5-21-17(22-6-12)23-8-14-13(15-1-3-18(14,10-23)25-15)7-20-16(24)11-2-4-26-9-11/h2,4-6,9,13-15H,1,3,7-8,10H2,(H,20,24)/t13-,14+,15+,18+/m0/s1
InChIKeyJNZBGOGEDIWWLQ-LUXYFRNMSA-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-3-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-3-carboxamide (PubChem CID 155494446) 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-3-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-3-carboxamide
PubChem CID155494446
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-3-carboxamide
SMILESO=C(NC[C@H]1[C@H]2CN(c3ncc(F)cn3)C[C@]23CC[C@H]1O3)c1ccsc1
InChIInChI=1S/C18H19FN4O2S/c19-12-5-21-17(22-6-12)23-8-14-13(15-1-3-18(14,10-23)25-15)7-20-16(24)11-2-4-26-9-11/h2,4-6,9,13-15H,1,3,7-8,10H2,(H,20,24)/t13-,14+,15+,18+/m0/s1
InChIKeyJNZBGOGEDIWWLQ-LUXYFRNMSA-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-3-carboxamide with MolForge

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Related Compounds

[(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486534
[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486536
[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486539
[(3R,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486542
N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]thiophene-3-carboxamide
CID 124233696
N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]thiophene-3-carboxamide
CID 124780372
N-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]thiophene-3-carboxamide
CID 124780373
[3-[(5-Fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 131661692
N-{[rel-(1S,5S,6R,7R)-3-(5-fluoro-2-pyrimidinyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-6-yl]methyl}-2-thiophenecarboxamide
CID 155492059
N-{[rel-(1S,5S,6R,7R)-3-(3-fluoro-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-6-yl]methyl}-2-thiophenecarboxamide
CID 155496678
N-{[rel-(1S,5S,6R,7R)-3-(6-ethyl-5-fluoro-4-pyrimidinyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-6-yl]methyl}-2-thiophenecarboxamide
CID 155502297
N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155825921

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-3-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-3-carboxamide (CID 155494446) 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-3-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-3-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-3-carboxamide is O=C(NC[C@H]1[C@H]2CN(c3ncc(F)cn3)C[C@]23CC[C@H]1O3)c1ccsc1.
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-3-carboxamide?
The InChIKey is JNZBGOGEDIWWLQ-LUXYFRNMSA-N. The full InChI is InChI=1S/C18H19FN4O2S/c19-12-5-21-17(22-6-12)23-8-14-13(15-1-3-18(14,10-23)25-15)7-20-16(24)11-2-4-26-9-11/h2,4-6,9,13-15H,1,3,7-8,10H2,(H,20,24)/t13-,14+,15+,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-3-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-3-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-3-carboxamide is sourced from PubChem (CID 155494446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).