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]cyclohexanecarboxamide

C21H31N3O2S — CID 155503160

IUPACN-[[(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]cyclohexanecarboxamide
SMILESCc1csc(CN2C[C@@H]3[C@H](CNC(=O)C4CCCCC4)[C@H]4CC[C@]3(C2)O4)n1
InChIInChI=1S/C21H31N3O2S/c1-14-12-27-19(23-14)11-24-10-17-16(18-7-8-21(17,13-24)26-18)9-22-20(25)15-5-3-2-4-6-15/h12,15-18H,2-11,13H2,1H3,(H,22,25)/t16-,17+,18+,21+/m0/s1
InChIKeyAGACAUONBSJGJQ-XKGFGPFHSA-N
MW389.57 g/mol
LogP3.13
Rot. Bonds5

About 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]cyclohexanecarboxamide

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]cyclohexanecarboxamide (PubChem CID 155503160) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is 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]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[(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]cyclohexanecarboxamide
PubChem CID155503160
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC NameN-[[(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]cyclohexanecarboxamide
SMILESCc1csc(CN2C[C@@H]3[C@H](CNC(=O)C4CCCCC4)[C@H]4CC[C@]3(C2)O4)n1
InChIInChI=1S/C21H31N3O2S/c1-14-12-27-19(23-14)11-24-10-17-16(18-7-8-21(17,13-24)26-18)9-22-20(25)15-5-3-2-4-6-15/h12,15-18H,2-11,13H2,1H3,(H,22,25)/t16-,17+,18+,21+/m0/s1
InChIKeyAGACAUONBSJGJQ-XKGFGPFHSA-N
XLogP3.13
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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]cyclohexanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]cyclohexanecarboxamide?
The IUPAC name of 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]cyclohexanecarboxamide (CID 155503160) is 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]cyclohexanecarboxamide.
What is the SMILES notation for 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]cyclohexanecarboxamide?
The canonical SMILES for 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]cyclohexanecarboxamide is Cc1csc(CN2C[C@@H]3[C@H](CNC(=O)C4CCCCC4)[C@H]4CC[C@]3(C2)O4)n1.
What is the InChIKey of 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]cyclohexanecarboxamide?
The InChIKey is AGACAUONBSJGJQ-XKGFGPFHSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-14-12-27-19(23-14)11-24-10-17-16(18-7-8-21(17,13-24)26-18)9-22-20(25)15-5-3-2-4-6-15/h12,15-18H,2-11,13H2,1H3,(H,22,25)/t16-,17+,18+,21+/m0/s1.
What are the key properties of 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]cyclohexanecarboxamide?
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]cyclohexanecarboxamide has a molecular weight of 389.57 g/mol, XLogP of 3.13, 5 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-[(4-methyl-1,3-thiazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 155503160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).