2-(4-phenoxyphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide

C25H24N4O2S — CID 52948563

IUPAC2-(4-phenoxyphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
SMILESNC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(Oc4ccccc4)cc3)sc12
InChIInChI=1S/C25H24N4O2S/c26-24(30)21-15-28-25(29-17-5-4-12-27-14-17)20-13-22(32-23(20)21)16-8-10-19(11-9-16)31-18-6-2-1-3-7-18/h1-3,6-11,13,15,17,27H,4-5,12,14H2,(H2,26,30)(H,28,29)/t17-/m0/s1
InChIKeyUAGWTAMFBPJAMU-KRWDZBQOSA-N
MW444.56 g/mol
LogP5.02
Rot. Bonds6

About 2-(4-phenoxyphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide

2-(4-phenoxyphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide (PubChem CID 52948563) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-(4-phenoxyphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name2-(4-phenoxyphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
PubChem CID52948563
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name2-(4-phenoxyphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
SMILESNC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(Oc4ccccc4)cc3)sc12
InChIInChI=1S/C25H24N4O2S/c26-24(30)21-15-28-25(29-17-5-4-12-27-14-17)20-13-22(32-23(20)21)16-8-10-19(11-9-16)31-18-6-2-1-3-7-18/h1-3,6-11,13,15,17,27H,4-5,12,14H2,(H2,26,30)(H,28,29)/t17-/m0/s1
InChIKeyUAGWTAMFBPJAMU-KRWDZBQOSA-N
XLogP5.02
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide?
The IUPAC name of 2-(4-phenoxyphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide (CID 52948563) is 2-(4-phenoxyphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide.
What is the SMILES notation for 2-(4-phenoxyphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide?
The canonical SMILES for 2-(4-phenoxyphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide is NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(Oc4ccccc4)cc3)sc12.
What is the InChIKey of 2-(4-phenoxyphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide?
The InChIKey is UAGWTAMFBPJAMU-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24N4O2S/c26-24(30)21-15-28-25(29-17-5-4-12-27-14-17)20-13-22(32-23(20)21)16-8-10-19(11-9-16)31-18-6-2-1-3-7-18/h1-3,6-11,13,15,17,27H,4-5,12,14H2,(H2,26,30)(H,28,29)/t17-/m0/s1.
What are the key properties of 2-(4-phenoxyphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide?
2-(4-phenoxyphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyphenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide is sourced from PubChem (CID 52948563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).