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

C20H31N3O2S — CID 154816888

IUPACN-[[(1S,5S,6R,7R)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylbutanamide
SMILESCc1nc(C)c(CN2C[C@@H]3[C@H](CNC(=O)CC(C)C)[C@H]4CC[C@]3(C2)O4)s1
InChIInChI=1S/C20H31N3O2S/c1-12(2)7-19(24)21-8-15-16-9-23(10-18-13(3)22-14(4)26-18)11-20(16)6-5-17(15)25-20/h12,15-17H,5-11H2,1-4H3,(H,21,24)/t15-,16+,17+,20+/m0/s1
InChIKeyNEXVIOITJMARCK-TVKQPGBESA-N
MW377.55 g/mol
LogP2.90
Rot. Bonds6

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

N-[[(1S,5S,6R,7R)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylbutanamide (PubChem CID 154816888) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[(2,4-dimethyl-1,3-thiazol-5-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-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylbutanamide
PubChem CID154816888
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC NameN-[[(1S,5S,6R,7R)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylbutanamide
SMILESCc1nc(C)c(CN2C[C@@H]3[C@H](CNC(=O)CC(C)C)[C@H]4CC[C@]3(C2)O4)s1
InChIInChI=1S/C20H31N3O2S/c1-12(2)7-19(24)21-8-15-16-9-23(10-18-13(3)22-14(4)26-18)11-20(16)6-5-17(15)25-20/h12,15-17H,5-11H2,1-4H3,(H,21,24)/t15-,16+,17+,20+/m0/s1
InChIKeyNEXVIOITJMARCK-TVKQPGBESA-N
XLogP2.90
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[(2,4-dimethyl-1,3-thiazol-5-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-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylbutanamide (CID 154816888) is N-[[(1S,5S,6R,7R)-3-[(2,4-dimethyl-1,3-thiazol-5-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-[(2,4-dimethyl-1,3-thiazol-5-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-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylbutanamide is Cc1nc(C)c(CN2C[C@@H]3[C@H](CNC(=O)CC(C)C)[C@H]4CC[C@]3(C2)O4)s1.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylbutanamide?
The InChIKey is NEXVIOITJMARCK-TVKQPGBESA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-12(2)7-19(24)21-8-15-16-9-23(10-18-13(3)22-14(4)26-18)11-20(16)6-5-17(15)25-20/h12,15-17H,5-11H2,1-4H3,(H,21,24)/t15-,16+,17+,20+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylbutanamide?
N-[[(1S,5S,6R,7R)-3-[(2,4-dimethyl-1,3-thiazol-5-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 2.90, 6 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-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylbutanamide is sourced from PubChem (CID 154816888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).