2-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(thian-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide

C21H34N2O2S — CID 154822591

IUPAC2-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(thian-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
SMILESO=C(CC1CCCC1)NC[C@H]1[C@H]2CN(C3CCSCC3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C21H34N2O2S/c24-20(11-15-3-1-2-4-15)22-12-17-18-13-23(16-6-9-26-10-7-16)14-21(18)8-5-19(17)25-21/h15-19H,1-14H2,(H,22,24)/t17-,18+,19+,21+/m0/s1
InChIKeyYUJVQMZMUOWBAY-QEUVDIPISA-N
MW378.58 g/mol
LogP3.06
Rot. Bonds5

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

2-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(thian-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide (PubChem CID 154822591) has the molecular formula C21H34N2O2S and a molecular weight of 378.58 g/mol. Its IUPAC name is 2-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(thian-4-yl)-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-(thian-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
PubChem CID154822591
Molecular FormulaC21H34N2O2S
Molecular Weight378.58 g/mol
Exact Mass378.23
IUPAC Name2-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(thian-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
SMILESO=C(CC1CCCC1)NC[C@H]1[C@H]2CN(C3CCSCC3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C21H34N2O2S/c24-20(11-15-3-1-2-4-15)22-12-17-18-13-23(16-6-9-26-10-7-16)14-21(18)8-5-19(17)25-21/h15-19H,1-14H2,(H,22,24)/t17-,18+,19+,21+/m0/s1
InChIKeyYUJVQMZMUOWBAY-QEUVDIPISA-N
XLogP3.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.58
LogP ≤ 53.06
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-(thian-4-yl)-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-(thian-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide (CID 154822591) is 2-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(thian-4-yl)-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-(thian-4-yl)-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-(thian-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide is O=C(CC1CCCC1)NC[C@H]1[C@H]2CN(C3CCSCC3)C[C@]23CC[C@H]1O3.
What is the InChIKey of 2-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(thian-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide?
The InChIKey is YUJVQMZMUOWBAY-QEUVDIPISA-N. The full InChI is InChI=1S/C21H34N2O2S/c24-20(11-15-3-1-2-4-15)22-12-17-18-13-23(16-6-9-26-10-7-16)14-21(18)8-5-19(17)25-21/h15-19H,1-14H2,(H,22,24)/t17-,18+,19+,21+/m0/s1.
What are the key properties of 2-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(thian-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide?
2-cyclopentyl-N-[[(1S,5S,6R,7R)-3-(thian-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide has a molecular weight of 378.58 g/mol, XLogP of 3.06, 5 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-(thian-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide is sourced from PubChem (CID 154822591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).