N-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylthiophene-3-carboxamide

C20H24N2O2S — CID 90148803

IUPACN-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylthiophene-3-carboxamide
SMILESCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2N(C)C(=O)c1ccsc1
InChIInChI=1S/C20H24N2O2S/c1-20-7-8-21(2)17(10-13-4-5-15(23)11-16(13)20)18(20)22(3)19(24)14-6-9-25-12-14/h4-6,9,11-12,17-18,23H,7-8,10H2,1-3H3/t17-,18+,20-/m1/s1
InChIKeyYEMIHKTWEGYKSH-WSTZPKSXSA-N
MW356.49 g/mol
LogP3.11
Rot. Bonds2

About N-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylthiophene-3-carboxamide

N-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylthiophene-3-carboxamide (PubChem CID 90148803) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylthiophene-3-carboxamide
PubChem CID90148803
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC NameN-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylthiophene-3-carboxamide
SMILESCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2N(C)C(=O)c1ccsc1
InChIInChI=1S/C20H24N2O2S/c1-20-7-8-21(2)17(10-13-4-5-15(23)11-16(13)20)18(20)22(3)19(24)14-6-9-25-12-14/h4-6,9,11-12,17-18,23H,7-8,10H2,1-3H3/t17-,18+,20-/m1/s1
InChIKeyYEMIHKTWEGYKSH-WSTZPKSXSA-N
XLogP3.11
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylthiophene-3-carboxamide?
The IUPAC name of N-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylthiophene-3-carboxamide (CID 90148803) is N-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylthiophene-3-carboxamide?
The canonical SMILES for N-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylthiophene-3-carboxamide is CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2N(C)C(=O)c1ccsc1.
What is the InChIKey of N-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylthiophene-3-carboxamide?
The InChIKey is YEMIHKTWEGYKSH-WSTZPKSXSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-20-7-8-21(2)17(10-13-4-5-15(23)11-16(13)20)18(20)22(3)19(24)14-6-9-25-12-14/h4-6,9,11-12,17-18,23H,7-8,10H2,1-3H3/t17-,18+,20-/m1/s1.
What are the key properties of N-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylthiophene-3-carboxamide?
N-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylthiophene-3-carboxamide has a molecular weight of 356.49 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 90148803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).