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

C21H36N2O2S — CID 154819888

IUPAC2-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(2-propan-2-ylsulfanylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
SMILESCC(C)SCCN1C[C@@H]2[C@H](CNC(=O)CC3CCCC3)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C21H36N2O2S/c1-15(2)26-10-9-23-13-18-17(19-7-8-21(18,14-23)25-19)12-22-20(24)11-16-5-3-4-6-16/h15-19H,3-14H2,1-2H3,(H,22,24)/t17-,18+,19+,21+/m0/s1
InChIKeyJKNFWZPPUNGIPX-QEUVDIPISA-N
MW380.60 g/mol
LogP3.30
Rot. Bonds8

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

2-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(2-propan-2-ylsulfanylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide (PubChem CID 154819888) has the molecular formula C21H36N2O2S and a molecular weight of 380.60 g/mol. Its IUPAC name is 2-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(2-propan-2-ylsulfanylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide.

Molecular Properties

Compound Name2-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(2-propan-2-ylsulfanylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
PubChem CID154819888
Molecular FormulaC21H36N2O2S
Molecular Weight380.60 g/mol
Exact Mass380.25
IUPAC Name2-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(2-propan-2-ylsulfanylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
SMILESCC(C)SCCN1C[C@@H]2[C@H](CNC(=O)CC3CCCC3)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C21H36N2O2S/c1-15(2)26-10-9-23-13-18-17(19-7-8-21(18,14-23)25-19)12-22-20(24)11-16-5-3-4-6-16/h15-19H,3-14H2,1-2H3,(H,22,24)/t17-,18+,19+,21+/m0/s1
InChIKeyJKNFWZPPUNGIPX-QEUVDIPISA-N
XLogP3.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(2-propan-2-ylsulfanylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide?
The IUPAC name of 2-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(2-propan-2-ylsulfanylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide (CID 154819888) is 2-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(2-propan-2-ylsulfanylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide.
What is the SMILES notation for 2-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(2-propan-2-ylsulfanylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide?
The canonical SMILES for 2-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(2-propan-2-ylsulfanylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide is CC(C)SCCN1C[C@@H]2[C@H](CNC(=O)CC3CCCC3)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of 2-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(2-propan-2-ylsulfanylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide?
The InChIKey is JKNFWZPPUNGIPX-QEUVDIPISA-N. The full InChI is InChI=1S/C21H36N2O2S/c1-15(2)26-10-9-23-13-18-17(19-7-8-21(18,14-23)25-19)12-22-20(24)11-16-5-3-4-6-16/h15-19H,3-14H2,1-2H3,(H,22,24)/t17-,18+,19+,21+/m0/s1.
What are the key properties of 2-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(2-propan-2-ylsulfanylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide?
2-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(2-propan-2-ylsulfanylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide has a molecular weight of 380.60 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(2-propan-2-ylsulfanylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide is sourced from PubChem (CID 154819888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).