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

C19H30N2O2S — CID 154816626

IUPAC2-cyclopropyl-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(CC1CC1)NC[C@H]1[C@H]2CN(C3CCSCC3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C19H30N2O2S/c22-18(9-13-1-2-13)20-10-15-16-11-21(14-4-7-24-8-5-14)12-19(16)6-3-17(15)23-19/h13-17H,1-12H2,(H,20,22)/t15-,16+,17+,19+/m0/s1
InChIKeyBXXYHFVQYFWIHV-DODZYUBVSA-N
MW350.53 g/mol
LogP2.28
Rot. Bonds5

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

2-cyclopropyl-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 154816626) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 2-cyclopropyl-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-cyclopropyl-N-[[(1S,5S,6R,7R)-3-(thian-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
PubChem CID154816626
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name2-cyclopropyl-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(CC1CC1)NC[C@H]1[C@H]2CN(C3CCSCC3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C19H30N2O2S/c22-18(9-13-1-2-13)20-10-15-16-11-21(14-4-7-24-8-5-14)12-19(16)6-3-17(15)23-19/h13-17H,1-12H2,(H,20,22)/t15-,16+,17+,19+/m0/s1
InChIKeyBXXYHFVQYFWIHV-DODZYUBVSA-N
XLogP2.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-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-cyclopropyl-N-[[(1S,5S,6R,7R)-3-(thian-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide (CID 154816626) is 2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(CC1CC1)NC[C@H]1[C@H]2CN(C3CCSCC3)C[C@]23CC[C@H]1O3.
What is the InChIKey of 2-cyclopropyl-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 BXXYHFVQYFWIHV-DODZYUBVSA-N. The full InChI is InChI=1S/C19H30N2O2S/c22-18(9-13-1-2-13)20-10-15-16-11-21(14-4-7-24-8-5-14)12-19(16)6-3-17(15)23-19/h13-17H,1-12H2,(H,20,22)/t15-,16+,17+,19+/m0/s1.
What are the key properties of 2-cyclopropyl-N-[[(1S,5S,6R,7R)-3-(thian-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide?
2-cyclopropyl-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 350.53 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-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 154816626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).