[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone

C17H21N5O3S — CID 163313037

IUPAC[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
SMILESCc1sc(-n2cnnn2)c(C(=O)N2C[C@H]3[C@@H](CO)[C@@H]4CC[C@@]3(C2)O4)c1C
InChIInChI=1S/C17H21N5O3S/c1-9-10(2)26-16(22-8-18-19-20-22)14(9)15(24)21-5-12-11(6-23)13-3-4-17(12,7-21)25-13/h8,11-13,23H,3-7H2,1-2H3/t11-,12+,13+,17+/m1/s1
InChIKeyOMDNDODWRNBWOQ-XREXNNHRSA-N
MW375.45 g/mol
LogP0.95
Rot. Bonds3

About [4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone

[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone (PubChem CID 163313037) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is [4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone.

Molecular Properties

Compound Name[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
PubChem CID163313037
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
SMILESCc1sc(-n2cnnn2)c(C(=O)N2C[C@H]3[C@@H](CO)[C@@H]4CC[C@@]3(C2)O4)c1C
InChIInChI=1S/C17H21N5O3S/c1-9-10(2)26-16(22-8-18-19-20-22)14(9)15(24)21-5-12-11(6-23)13-3-4-17(12,7-21)25-13/h8,11-13,23H,3-7H2,1-2H3/t11-,12+,13+,17+/m1/s1
InChIKeyOMDNDODWRNBWOQ-XREXNNHRSA-N
XLogP0.95
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone?
The IUPAC name of [4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone (CID 163313037) is [4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone.
What is the SMILES notation for [4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone?
The canonical SMILES for [4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone is Cc1sc(-n2cnnn2)c(C(=O)N2C[C@H]3[C@@H](CO)[C@@H]4CC[C@@]3(C2)O4)c1C.
What is the InChIKey of [4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone?
The InChIKey is OMDNDODWRNBWOQ-XREXNNHRSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-9-10(2)26-16(22-8-18-19-20-22)14(9)15(24)21-5-12-11(6-23)13-3-4-17(12,7-21)25-13/h8,11-13,23H,3-7H2,1-2H3/t11-,12+,13+,17+/m1/s1.
What are the key properties of [4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone?
[4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone has a molecular weight of 375.45 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dimethyl-2-(tetrazol-1-yl)thiophen-3-yl]-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone is sourced from PubChem (CID 163313037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).