N,N-diethyl-2-[(1S,5S,6R,7R)-6-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetamide

C20H35N3O3S — CID 154821044

IUPACN,N-diethyl-2-[(1S,5S,6R,7R)-6-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetamide
SMILESCCN(CC)C(=O)CN1C[C@@H]2[C@H](CNC(=O)CSC(C)C)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C20H35N3O3S/c1-5-23(6-2)19(25)11-22-10-16-15(9-21-18(24)12-27-14(3)4)17-7-8-20(16,13-22)26-17/h14-17H,5-13H2,1-4H3,(H,21,24)/t15-,16+,17+,20+/m0/s1
InChIKeyRSHFIBVQIGCFLC-TVKQPGBESA-N
MW397.59 g/mol
LogP1.59
Rot. Bonds9

About N,N-diethyl-2-[(1S,5S,6R,7R)-6-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetamide

N,N-diethyl-2-[(1S,5S,6R,7R)-6-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetamide (PubChem CID 154821044) has the molecular formula C20H35N3O3S and a molecular weight of 397.59 g/mol. Its IUPAC name is N,N-diethyl-2-[(1S,5S,6R,7R)-6-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[(1S,5S,6R,7R)-6-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetamide
PubChem CID154821044
Molecular FormulaC20H35N3O3S
Molecular Weight397.59 g/mol
Exact Mass397.24
IUPAC NameN,N-diethyl-2-[(1S,5S,6R,7R)-6-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetamide
SMILESCCN(CC)C(=O)CN1C[C@@H]2[C@H](CNC(=O)CSC(C)C)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C20H35N3O3S/c1-5-23(6-2)19(25)11-22-10-16-15(9-21-18(24)12-27-14(3)4)17-7-8-20(16,13-22)26-17/h14-17H,5-13H2,1-4H3,(H,21,24)/t15-,16+,17+,20+/m0/s1
InChIKeyRSHFIBVQIGCFLC-TVKQPGBESA-N
XLogP1.59
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N,N-diethyl-2-[(1S,5S,6R,7R)-6-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(1S,5S,6R,7R)-6-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[(1S,5S,6R,7R)-6-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetamide (CID 154821044) is N,N-diethyl-2-[(1S,5S,6R,7R)-6-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[(1S,5S,6R,7R)-6-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[(1S,5S,6R,7R)-6-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetamide is CCN(CC)C(=O)CN1C[C@@H]2[C@H](CNC(=O)CSC(C)C)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of N,N-diethyl-2-[(1S,5S,6R,7R)-6-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetamide?
The InChIKey is RSHFIBVQIGCFLC-TVKQPGBESA-N. The full InChI is InChI=1S/C20H35N3O3S/c1-5-23(6-2)19(25)11-22-10-16-15(9-21-18(24)12-27-14(3)4)17-7-8-20(16,13-22)26-17/h14-17H,5-13H2,1-4H3,(H,21,24)/t15-,16+,17+,20+/m0/s1.
What are the key properties of N,N-diethyl-2-[(1S,5S,6R,7R)-6-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetamide?
N,N-diethyl-2-[(1S,5S,6R,7R)-6-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetamide has a molecular weight of 397.59 g/mol, XLogP of 1.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(1S,5S,6R,7R)-6-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetamide is sourced from PubChem (CID 154821044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).