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

C20H31N3O2S — CID 155497292

IUPACN-[[(1S,5S,6R,7R)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylbutanamide
SMILESCCc1nc(CN2C[C@@H]3[C@H](CNC(=O)CC(C)C)[C@H]4CC[C@]3(C2)O4)cs1
InChIInChI=1S/C20H31N3O2S/c1-4-19-22-14(11-26-19)9-23-10-16-15(8-21-18(24)7-13(2)3)17-5-6-20(16,12-23)25-17/h11,13,15-17H,4-10,12H2,1-3H3,(H,21,24)/t15-,16+,17+,20+/m0/s1
InChIKeyGHZHKRRFRMERGZ-TVKQPGBESA-N
MW377.55 g/mol
LogP2.85
Rot. Bonds7

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

N-[[(1S,5S,6R,7R)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylbutanamide (PubChem CID 155497292) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylbutanamide
PubChem CID155497292
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC NameN-[[(1S,5S,6R,7R)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylbutanamide
SMILESCCc1nc(CN2C[C@@H]3[C@H](CNC(=O)CC(C)C)[C@H]4CC[C@]3(C2)O4)cs1
InChIInChI=1S/C20H31N3O2S/c1-4-19-22-14(11-26-19)9-23-10-16-15(8-21-18(24)7-13(2)3)17-5-6-20(16,12-23)25-17/h11,13,15-17H,4-10,12H2,1-3H3,(H,21,24)/t15-,16+,17+,20+/m0/s1
InChIKeyGHZHKRRFRMERGZ-TVKQPGBESA-N
XLogP2.85
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylbutanamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylbutanamide (CID 155497292) is N-[[(1S,5S,6R,7R)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylbutanamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylbutanamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylbutanamide is CCc1nc(CN2C[C@@H]3[C@H](CNC(=O)CC(C)C)[C@H]4CC[C@]3(C2)O4)cs1.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylbutanamide?
The InChIKey is GHZHKRRFRMERGZ-TVKQPGBESA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-4-19-22-14(11-26-19)9-23-10-16-15(8-21-18(24)7-13(2)3)17-5-6-20(16,12-23)25-17/h11,13,15-17H,4-10,12H2,1-3H3,(H,21,24)/t15-,16+,17+,20+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylbutanamide?
N-[[(1S,5S,6R,7R)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylbutanamide has a molecular weight of 377.55 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylbutanamide is sourced from PubChem (CID 155497292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).