N-[[(1S,5S,6R,7R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylsulfanylacetamide

C18H27N3O2S2 — CID 155494256

IUPACN-[[(1S,5S,6R,7R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylsulfanylacetamide
SMILESCCSCC(=O)NC[C@H]1[C@H]2CN(c3nc(C)c(C)s3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C18H27N3O2S2/c1-4-24-9-16(22)19-7-13-14-8-21(17-20-11(2)12(3)25-17)10-18(14)6-5-15(13)23-18/h13-15H,4-10H2,1-3H3,(H,19,22)/t13-,14+,15+,18+/m0/s1
InChIKeyKXOMVBJZLYEURL-LUXYFRNMSA-N
MW381.57 g/mol
LogP2.61
Rot. Bonds6

About N-[[(1S,5S,6R,7R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylsulfanylacetamide

N-[[(1S,5S,6R,7R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylsulfanylacetamide (PubChem CID 155494256) has the molecular formula C18H27N3O2S2 and a molecular weight of 381.57 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylsulfanylacetamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylsulfanylacetamide
PubChem CID155494256
Molecular FormulaC18H27N3O2S2
Molecular Weight381.57 g/mol
Exact Mass381.15
IUPAC NameN-[[(1S,5S,6R,7R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylsulfanylacetamide
SMILESCCSCC(=O)NC[C@H]1[C@H]2CN(c3nc(C)c(C)s3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C18H27N3O2S2/c1-4-24-9-16(22)19-7-13-14-8-21(17-20-11(2)12(3)25-17)10-18(14)6-5-15(13)23-18/h13-15H,4-10H2,1-3H3,(H,19,22)/t13-,14+,15+,18+/m0/s1
InChIKeyKXOMVBJZLYEURL-LUXYFRNMSA-N
XLogP2.61
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylsulfanylacetamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylsulfanylacetamide (CID 155494256) is N-[[(1S,5S,6R,7R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylsulfanylacetamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylsulfanylacetamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylsulfanylacetamide is CCSCC(=O)NC[C@H]1[C@H]2CN(c3nc(C)c(C)s3)C[C@]23CC[C@H]1O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylsulfanylacetamide?
The InChIKey is KXOMVBJZLYEURL-LUXYFRNMSA-N. The full InChI is InChI=1S/C18H27N3O2S2/c1-4-24-9-16(22)19-7-13-14-8-21(17-20-11(2)12(3)25-17)10-18(14)6-5-15(13)23-18/h13-15H,4-10H2,1-3H3,(H,19,22)/t13-,14+,15+,18+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylsulfanylacetamide?
N-[[(1S,5S,6R,7R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylsulfanylacetamide has a molecular weight of 381.57 g/mol, XLogP of 2.61, 6 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-(4,5-dimethyl-1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-ethylsulfanylacetamide is sourced from PubChem (CID 155494256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).