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

C18H27N3O2S2 — CID 155494945

IUPAC3-methylsulfanyl-N-[[(1S,5S,6R,7R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
SMILESCSCCC(=O)NC[C@H]1[C@H]2CN(Cc3nc(C)cs3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C18H27N3O2S2/c1-12-10-25-17(20-12)9-21-8-14-13(7-19-16(22)4-6-24-2)15-3-5-18(14,11-21)23-15/h10,13-15H,3-9,11H2,1-2H3,(H,19,22)/t13-,14+,15+,18+/m0/s1
InChIKeyHQZGUNBUFCRVAL-LUXYFRNMSA-N
MW381.57 g/mol
LogP2.30
Rot. Bonds7

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

3-methylsulfanyl-N-[[(1S,5S,6R,7R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide (PubChem CID 155494945) has the molecular formula C18H27N3O2S2 and a molecular weight of 381.57 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[[(1S,5S,6R,7R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide.

Molecular Properties

Compound Name3-methylsulfanyl-N-[[(1S,5S,6R,7R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
PubChem CID155494945
Molecular FormulaC18H27N3O2S2
Molecular Weight381.57 g/mol
Exact Mass381.15
IUPAC Name3-methylsulfanyl-N-[[(1S,5S,6R,7R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
SMILESCSCCC(=O)NC[C@H]1[C@H]2CN(Cc3nc(C)cs3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C18H27N3O2S2/c1-12-10-25-17(20-12)9-21-8-14-13(7-19-16(22)4-6-24-2)15-3-5-18(14,11-21)23-15/h10,13-15H,3-9,11H2,1-2H3,(H,19,22)/t13-,14+,15+,18+/m0/s1
InChIKeyHQZGUNBUFCRVAL-LUXYFRNMSA-N
XLogP2.30
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methylsulfanyl-N-[[(1S,5S,6R,7R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide 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 3-methylsulfanyl-N-[[(1S,5S,6R,7R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?
The IUPAC name of 3-methylsulfanyl-N-[[(1S,5S,6R,7R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide (CID 155494945) is 3-methylsulfanyl-N-[[(1S,5S,6R,7R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide.
What is the SMILES notation for 3-methylsulfanyl-N-[[(1S,5S,6R,7R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?
The canonical SMILES for 3-methylsulfanyl-N-[[(1S,5S,6R,7R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide is CSCCC(=O)NC[C@H]1[C@H]2CN(Cc3nc(C)cs3)C[C@]23CC[C@H]1O3.
What is the InChIKey of 3-methylsulfanyl-N-[[(1S,5S,6R,7R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?
The InChIKey is HQZGUNBUFCRVAL-LUXYFRNMSA-N. The full InChI is InChI=1S/C18H27N3O2S2/c1-12-10-25-17(20-12)9-21-8-14-13(7-19-16(22)4-6-24-2)15-3-5-18(14,11-21)23-15/h10,13-15H,3-9,11H2,1-2H3,(H,19,22)/t13-,14+,15+,18+/m0/s1.
What are the key properties of 3-methylsulfanyl-N-[[(1S,5S,6R,7R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?
3-methylsulfanyl-N-[[(1S,5S,6R,7R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide has a molecular weight of 381.57 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[[(1S,5S,6R,7R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide is sourced from PubChem (CID 155494945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).