N-[5-(4-aminopiperidin-1-yl)sulfonyl-2-ethynylhexa-2,4-dienyl]thieno[2,3-c]pyridine-2-carboxamide

C21H24N4O3S2 — CID 123391521

IUPACN-[5-(4-aminopiperidin-1-yl)sulfonyl-2-ethynylhexa-2,4-dienyl]thieno[2,3-c]pyridine-2-carboxamide
SMILESC#CC(=CC=C(C)S(=O)(=O)N1CCC(N)CC1)CNC(=O)c1cc2ccncc2s1
InChIInChI=1S/C21H24N4O3S2/c1-3-16(5-4-15(2)30(27,28)25-10-7-18(22)8-11-25)13-24-21(26)19-12-17-6-9-23-14-20(17)29-19/h1,4-6,9,12,14,18H,7-8,10-11,13,22H2,2H3,(H,24,26)
InChIKeyBNYYIPNGGYWKIB-UHFFFAOYSA-N
MW444.58 g/mol
LogP2.24
Rot. Bonds6

About N-[5-(4-aminopiperidin-1-yl)sulfonyl-2-ethynylhexa-2,4-dienyl]thieno[2,3-c]pyridine-2-carboxamide

N-[5-(4-aminopiperidin-1-yl)sulfonyl-2-ethynylhexa-2,4-dienyl]thieno[2,3-c]pyridine-2-carboxamide (PubChem CID 123391521) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[5-(4-aminopiperidin-1-yl)sulfonyl-2-ethynylhexa-2,4-dienyl]thieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-(4-aminopiperidin-1-yl)sulfonyl-2-ethynylhexa-2,4-dienyl]thieno[2,3-c]pyridine-2-carboxamide
PubChem CID123391521
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC NameN-[5-(4-aminopiperidin-1-yl)sulfonyl-2-ethynylhexa-2,4-dienyl]thieno[2,3-c]pyridine-2-carboxamide
SMILESC#CC(=CC=C(C)S(=O)(=O)N1CCC(N)CC1)CNC(=O)c1cc2ccncc2s1
InChIInChI=1S/C21H24N4O3S2/c1-3-16(5-4-15(2)30(27,28)25-10-7-18(22)8-11-25)13-24-21(26)19-12-17-6-9-23-14-20(17)29-19/h1,4-6,9,12,14,18H,7-8,10-11,13,22H2,2H3,(H,24,26)
InChIKeyBNYYIPNGGYWKIB-UHFFFAOYSA-N
XLogP2.24
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-aminopiperidin-1-yl)sulfonyl-2-ethynylhexa-2,4-dienyl]thieno[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-[5-(4-aminopiperidin-1-yl)sulfonyl-2-ethynylhexa-2,4-dienyl]thieno[2,3-c]pyridine-2-carboxamide (CID 123391521) is N-[5-(4-aminopiperidin-1-yl)sulfonyl-2-ethynylhexa-2,4-dienyl]thieno[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[5-(4-aminopiperidin-1-yl)sulfonyl-2-ethynylhexa-2,4-dienyl]thieno[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-[5-(4-aminopiperidin-1-yl)sulfonyl-2-ethynylhexa-2,4-dienyl]thieno[2,3-c]pyridine-2-carboxamide is C#CC(=CC=C(C)S(=O)(=O)N1CCC(N)CC1)CNC(=O)c1cc2ccncc2s1.
What is the InChIKey of N-[5-(4-aminopiperidin-1-yl)sulfonyl-2-ethynylhexa-2,4-dienyl]thieno[2,3-c]pyridine-2-carboxamide?
The InChIKey is BNYYIPNGGYWKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-3-16(5-4-15(2)30(27,28)25-10-7-18(22)8-11-25)13-24-21(26)19-12-17-6-9-23-14-20(17)29-19/h1,4-6,9,12,14,18H,7-8,10-11,13,22H2,2H3,(H,24,26).
What are the key properties of N-[5-(4-aminopiperidin-1-yl)sulfonyl-2-ethynylhexa-2,4-dienyl]thieno[2,3-c]pyridine-2-carboxamide?
N-[5-(4-aminopiperidin-1-yl)sulfonyl-2-ethynylhexa-2,4-dienyl]thieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-aminopiperidin-1-yl)sulfonyl-2-ethynylhexa-2,4-dienyl]thieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 123391521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).