N-[(3S,5R)-1-azatricyclo[3.3.1.13,7]decan-4-yl]-4-pyridin-2-ylthiophene-2-carboxamide

C19H21N3OS — CID 53235241

IUPACN-[(3S,5R)-1-azatricyclo[3.3.1.13,7]decan-4-yl]-4-pyridin-2-ylthiophene-2-carboxamide
SMILESO=C(NC1[C@@H]2CC3C[C@H]1CN(C3)C2)c1cc(-c2ccccn2)cs1
InChIInChI=1S/C19H21N3OS/c23-19(17-7-15(11-24-17)16-3-1-2-4-20-16)21-18-13-5-12-6-14(18)10-22(8-12)9-13/h1-4,7,11-14,18H,5-6,8-10H2,(H,21,23)/t12?,13-,14+,18?
InChIKeyYVDMZDKPTQEVDV-MBIJGJCISA-N
MW339.46 g/mol
LogP2.88
Rot. Bonds3

About N-[(3S,5R)-1-azatricyclo[3.3.1.13,7]decan-4-yl]-4-pyridin-2-ylthiophene-2-carboxamide

N-[(3S,5R)-1-azatricyclo[3.3.1.13,7]decan-4-yl]-4-pyridin-2-ylthiophene-2-carboxamide (PubChem CID 53235241) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is N-[(3S,5R)-1-azatricyclo[3.3.1.13,7]decan-4-yl]-4-pyridin-2-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,5R)-1-azatricyclo[3.3.1.13,7]decan-4-yl]-4-pyridin-2-ylthiophene-2-carboxamide
PubChem CID53235241
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC NameN-[(3S,5R)-1-azatricyclo[3.3.1.13,7]decan-4-yl]-4-pyridin-2-ylthiophene-2-carboxamide
SMILESO=C(NC1[C@@H]2CC3C[C@H]1CN(C3)C2)c1cc(-c2ccccn2)cs1
InChIInChI=1S/C19H21N3OS/c23-19(17-7-15(11-24-17)16-3-1-2-4-20-16)21-18-13-5-12-6-14(18)10-22(8-12)9-13/h1-4,7,11-14,18H,5-6,8-10H2,(H,21,23)/t12?,13-,14+,18?
InChIKeyYVDMZDKPTQEVDV-MBIJGJCISA-N
XLogP2.88
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-1-azatricyclo[3.3.1.13,7]decan-4-yl]-4-pyridin-2-ylthiophene-2-carboxamide?
The IUPAC name of N-[(3S,5R)-1-azatricyclo[3.3.1.13,7]decan-4-yl]-4-pyridin-2-ylthiophene-2-carboxamide (CID 53235241) is N-[(3S,5R)-1-azatricyclo[3.3.1.13,7]decan-4-yl]-4-pyridin-2-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[(3S,5R)-1-azatricyclo[3.3.1.13,7]decan-4-yl]-4-pyridin-2-ylthiophene-2-carboxamide?
The canonical SMILES for N-[(3S,5R)-1-azatricyclo[3.3.1.13,7]decan-4-yl]-4-pyridin-2-ylthiophene-2-carboxamide is O=C(NC1[C@@H]2CC3C[C@H]1CN(C3)C2)c1cc(-c2ccccn2)cs1.
What is the InChIKey of N-[(3S,5R)-1-azatricyclo[3.3.1.13,7]decan-4-yl]-4-pyridin-2-ylthiophene-2-carboxamide?
The InChIKey is YVDMZDKPTQEVDV-MBIJGJCISA-N. The full InChI is InChI=1S/C19H21N3OS/c23-19(17-7-15(11-24-17)16-3-1-2-4-20-16)21-18-13-5-12-6-14(18)10-22(8-12)9-13/h1-4,7,11-14,18H,5-6,8-10H2,(H,21,23)/t12?,13-,14+,18?.
What are the key properties of N-[(3S,5R)-1-azatricyclo[3.3.1.13,7]decan-4-yl]-4-pyridin-2-ylthiophene-2-carboxamide?
N-[(3S,5R)-1-azatricyclo[3.3.1.13,7]decan-4-yl]-4-pyridin-2-ylthiophene-2-carboxamide has a molecular weight of 339.46 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-1-azatricyclo[3.3.1.13,7]decan-4-yl]-4-pyridin-2-ylthiophene-2-carboxamide is sourced from PubChem (CID 53235241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).