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

C18H24N2O3S2 — CID 155492062

IUPACN-[[(1S,5S,6R,7R)-3-(3-methylsulfanylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide
SMILESCSCCC(=O)N1C[C@@H]2[C@H](CNC(=O)c3ccsc3)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C18H24N2O3S2/c1-24-6-4-16(21)20-9-14-13(15-2-5-18(14,11-20)23-15)8-19-17(22)12-3-7-25-10-12/h3,7,10,13-15H,2,4-6,8-9,11H2,1H3,(H,19,22)/t13-,14+,15+,18+/m0/s1
InChIKeyAVHMCHPSOGIPKM-LUXYFRNMSA-N
MW380.54 g/mol
LogP2.24
Rot. Bonds6

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

N-[[(1S,5S,6R,7R)-3-(3-methylsulfanylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide (PubChem CID 155492062) has the molecular formula C18H24N2O3S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(3-methylsulfanylpropanoyl)-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-(3-methylsulfanylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide
PubChem CID155492062
Molecular FormulaC18H24N2O3S2
Molecular Weight380.54 g/mol
Exact Mass380.12
IUPAC NameN-[[(1S,5S,6R,7R)-3-(3-methylsulfanylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide
SMILESCSCCC(=O)N1C[C@@H]2[C@H](CNC(=O)c3ccsc3)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C18H24N2O3S2/c1-24-6-4-16(21)20-9-14-13(15-2-5-18(14,11-20)23-15)8-19-17(22)12-3-7-25-10-12/h3,7,10,13-15H,2,4-6,8-9,11H2,1H3,(H,19,22)/t13-,14+,15+,18+/m0/s1
InChIKeyAVHMCHPSOGIPKM-LUXYFRNMSA-N
XLogP2.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(3-methylsulfanylpropanoyl)-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-(3-methylsulfanylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide (CID 155492062) is N-[[(1S,5S,6R,7R)-3-(3-methylsulfanylpropanoyl)-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-(3-methylsulfanylpropanoyl)-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-(3-methylsulfanylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide is CSCCC(=O)N1C[C@@H]2[C@H](CNC(=O)c3ccsc3)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(3-methylsulfanylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide?
The InChIKey is AVHMCHPSOGIPKM-LUXYFRNMSA-N. The full InChI is InChI=1S/C18H24N2O3S2/c1-24-6-4-16(21)20-9-14-13(15-2-5-18(14,11-20)23-15)8-19-17(22)12-3-7-25-10-12/h3,7,10,13-15H,2,4-6,8-9,11H2,1H3,(H,19,22)/t13-,14+,15+,18+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(3-methylsulfanylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide?
N-[[(1S,5S,6R,7R)-3-(3-methylsulfanylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide has a molecular weight of 380.54 g/mol, XLogP of 2.24, 6 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-methylsulfanylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 155492062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).