3-amino-6-[4-[ethyl-(2-hydroxythiophen-3-yl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide

C22H29N5O2S2 — CID 90768975

IUPAC3-amino-6-[4-[ethyl-(2-hydroxythiophen-3-yl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
SMILESCCCc1cc(N2CCC(N(CC)c3ccsc3O)CC2)nc2sc(C(N)=O)c(N)c12
InChIInChI=1S/C22H29N5O2S2/c1-3-5-13-12-16(25-21-17(13)18(23)19(31-21)20(24)28)26-9-6-14(7-10-26)27(4-2)15-8-11-30-22(15)29/h8,11-12,14,29H,3-7,9-10,23H2,1-2H3,(H2,24,28)
InChIKeyJAUHIYRTYQMIDC-UHFFFAOYSA-N
MW459.64 g/mol
LogP4.19
Rot. Bonds7

About 3-amino-6-[4-[ethyl-(2-hydroxythiophen-3-yl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide

3-amino-6-[4-[ethyl-(2-hydroxythiophen-3-yl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 90768975) has the molecular formula C22H29N5O2S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is 3-amino-6-[4-[ethyl-(2-hydroxythiophen-3-yl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[4-[ethyl-(2-hydroxythiophen-3-yl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID90768975
Molecular FormulaC22H29N5O2S2
Molecular Weight459.64 g/mol
Exact Mass459.18
IUPAC Name3-amino-6-[4-[ethyl-(2-hydroxythiophen-3-yl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
SMILESCCCc1cc(N2CCC(N(CC)c3ccsc3O)CC2)nc2sc(C(N)=O)c(N)c12
InChIInChI=1S/C22H29N5O2S2/c1-3-5-13-12-16(25-21-17(13)18(23)19(31-21)20(24)28)26-9-6-14(7-10-26)27(4-2)15-8-11-30-22(15)29/h8,11-12,14,29H,3-7,9-10,23H2,1-2H3,(H2,24,28)
InChIKeyJAUHIYRTYQMIDC-UHFFFAOYSA-N
XLogP4.19
TPSA108.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[ethyl-(2-hydroxythiophen-3-yl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-[4-[ethyl-(2-hydroxythiophen-3-yl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide (CID 90768975) is 3-amino-6-[4-[ethyl-(2-hydroxythiophen-3-yl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[4-[ethyl-(2-hydroxythiophen-3-yl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-[4-[ethyl-(2-hydroxythiophen-3-yl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide is CCCc1cc(N2CCC(N(CC)c3ccsc3O)CC2)nc2sc(C(N)=O)c(N)c12.
What is the InChIKey of 3-amino-6-[4-[ethyl-(2-hydroxythiophen-3-yl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is JAUHIYRTYQMIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S2/c1-3-5-13-12-16(25-21-17(13)18(23)19(31-21)20(24)28)26-9-6-14(7-10-26)27(4-2)15-8-11-30-22(15)29/h8,11-12,14,29H,3-7,9-10,23H2,1-2H3,(H2,24,28).
What are the key properties of 3-amino-6-[4-[ethyl-(2-hydroxythiophen-3-yl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-[4-[ethyl-(2-hydroxythiophen-3-yl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 459.64 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[ethyl-(2-hydroxythiophen-3-yl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 90768975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).