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

C19H29N3O2S — CID 155499516

IUPAC2-ethyl-N-[[(1S,5S,6R,7R)-3-(1,2-thiazol-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
SMILESCCC(CC)C(=O)NC[C@H]1[C@H]2CN(Cc3cnsc3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C19H29N3O2S/c1-3-14(4-2)18(23)20-8-15-16-10-22(9-13-7-21-25-11-13)12-19(16)6-5-17(15)24-19/h7,11,14-17H,3-6,8-10,12H2,1-2H3,(H,20,23)/t15-,16+,17+,19+/m0/s1
InChIKeyNYZAZYRVYAAOSS-DODZYUBVSA-N
MW363.53 g/mol
LogP2.67
Rot. Bonds7

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

2-ethyl-N-[[(1S,5S,6R,7R)-3-(1,2-thiazol-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide (PubChem CID 155499516) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is 2-ethyl-N-[[(1S,5S,6R,7R)-3-(1,2-thiazol-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[[(1S,5S,6R,7R)-3-(1,2-thiazol-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
PubChem CID155499516
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Name2-ethyl-N-[[(1S,5S,6R,7R)-3-(1,2-thiazol-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
SMILESCCC(CC)C(=O)NC[C@H]1[C@H]2CN(Cc3cnsc3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C19H29N3O2S/c1-3-14(4-2)18(23)20-8-15-16-10-22(9-13-7-21-25-11-13)12-19(16)6-5-17(15)24-19/h7,11,14-17H,3-6,8-10,12H2,1-2H3,(H,20,23)/t15-,16+,17+,19+/m0/s1
InChIKeyNYZAZYRVYAAOSS-DODZYUBVSA-N
XLogP2.67
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-ethyl-N-[[(1S,5S,6R,7R)-3-(1,2-thiazol-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[[(1S,5S,6R,7R)-3-(1,2-thiazol-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide?
The IUPAC name of 2-ethyl-N-[[(1S,5S,6R,7R)-3-(1,2-thiazol-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide (CID 155499516) is 2-ethyl-N-[[(1S,5S,6R,7R)-3-(1,2-thiazol-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide.
What is the SMILES notation for 2-ethyl-N-[[(1S,5S,6R,7R)-3-(1,2-thiazol-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide?
The canonical SMILES for 2-ethyl-N-[[(1S,5S,6R,7R)-3-(1,2-thiazol-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide is CCC(CC)C(=O)NC[C@H]1[C@H]2CN(Cc3cnsc3)C[C@]23CC[C@H]1O3.
What is the InChIKey of 2-ethyl-N-[[(1S,5S,6R,7R)-3-(1,2-thiazol-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide?
The InChIKey is NYZAZYRVYAAOSS-DODZYUBVSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-3-14(4-2)18(23)20-8-15-16-10-22(9-13-7-21-25-11-13)12-19(16)6-5-17(15)24-19/h7,11,14-17H,3-6,8-10,12H2,1-2H3,(H,20,23)/t15-,16+,17+,19+/m0/s1.
What are the key properties of 2-ethyl-N-[[(1S,5S,6R,7R)-3-(1,2-thiazol-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide?
2-ethyl-N-[[(1S,5S,6R,7R)-3-(1,2-thiazol-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide has a molecular weight of 363.53 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[[(1S,5S,6R,7R)-3-(1,2-thiazol-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide is sourced from PubChem (CID 155499516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).