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

C20H29N3O3S — CID 155496265

IUPAC2-(2-methyl-1,3-thiazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
SMILESCc1nc(CC(=O)NC[C@H]2[C@H]3CN(C4CCOCC4)C[C@]34CC[C@H]2O4)cs1
InChIInChI=1S/C20H29N3O3S/c1-13-22-14(11-27-13)8-19(24)21-9-16-17-10-23(15-3-6-25-7-4-15)12-20(17)5-2-18(16)26-20/h11,15-18H,2-10,12H2,1H3,(H,21,24)/t16-,17+,18+,20+/m0/s1
InChIKeyHBKHEVBONNGFFT-JRBPQWBISA-N
MW391.54 g/mol
LogP1.77
Rot. Bonds5

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

2-(2-methyl-1,3-thiazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide (PubChem CID 155496265) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 2-(2-methyl-1,3-thiazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(2-methyl-1,3-thiazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
PubChem CID155496265
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name2-(2-methyl-1,3-thiazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
SMILESCc1nc(CC(=O)NC[C@H]2[C@H]3CN(C4CCOCC4)C[C@]34CC[C@H]2O4)cs1
InChIInChI=1S/C20H29N3O3S/c1-13-22-14(11-27-13)8-19(24)21-9-16-17-10-23(15-3-6-25-7-4-15)12-20(17)5-2-18(16)26-20/h11,15-18H,2-10,12H2,1H3,(H,21,24)/t16-,17+,18+,20+/m0/s1
InChIKeyHBKHEVBONNGFFT-JRBPQWBISA-N
XLogP1.77
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-thiazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide?
The IUPAC name of 2-(2-methyl-1,3-thiazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide (CID 155496265) is 2-(2-methyl-1,3-thiazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide.
What is the SMILES notation for 2-(2-methyl-1,3-thiazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide?
The canonical SMILES for 2-(2-methyl-1,3-thiazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide is Cc1nc(CC(=O)NC[C@H]2[C@H]3CN(C4CCOCC4)C[C@]34CC[C@H]2O4)cs1.
What is the InChIKey of 2-(2-methyl-1,3-thiazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide?
The InChIKey is HBKHEVBONNGFFT-JRBPQWBISA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-13-22-14(11-27-13)8-19(24)21-9-16-17-10-23(15-3-6-25-7-4-15)12-20(17)5-2-18(16)26-20/h11,15-18H,2-10,12H2,1H3,(H,21,24)/t16-,17+,18+,20+/m0/s1.
What are the key properties of 2-(2-methyl-1,3-thiazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide?
2-(2-methyl-1,3-thiazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide has a molecular weight of 391.54 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-thiazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(oxan-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide is sourced from PubChem (CID 155496265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).