5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]thiophene-2-sulfonamide;dihydrochloride

C21H29Cl2N5O3S2 — CID 160537666

IUPAC5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]thiophene-2-sulfonamide;dihydrochloride
SMILESCCc1cc(-c2ccc(S(=O)(=O)NC3CCN(Cc4ncc[nH]4)CC3)s2)c(C)[nH]c1=O.Cl.Cl
InChIInChI=1S/C21H27N5O3S2.2ClH/c1-3-15-12-17(14(2)24-21(15)27)18-4-5-20(30-18)31(28,29)25-16-6-10-26(11-7-16)13-19-22-8-9-23-19;;/h4-5,8-9,12,16,25H,3,6-7,10-11,13H2,1-2H3,(H,22,23)(H,24,27);2*1H
InChIKeyAAKSWQLDPGLZOC-UHFFFAOYSA-N
MW534.54 g/mol
LogP3.48
Rot. Bonds7

About 5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]thiophene-2-sulfonamide;dihydrochloride

5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]thiophene-2-sulfonamide;dihydrochloride (PubChem CID 160537666) has the molecular formula C21H29Cl2N5O3S2 and a molecular weight of 534.54 g/mol. Its IUPAC name is 5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]thiophene-2-sulfonamide;dihydrochloride.

Molecular Properties

Compound Name5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]thiophene-2-sulfonamide;dihydrochloride
PubChem CID160537666
Molecular FormulaC21H29Cl2N5O3S2
Molecular Weight534.54 g/mol
Exact Mass533.11
IUPAC Name5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]thiophene-2-sulfonamide;dihydrochloride
SMILESCCc1cc(-c2ccc(S(=O)(=O)NC3CCN(Cc4ncc[nH]4)CC3)s2)c(C)[nH]c1=O.Cl.Cl
InChIInChI=1S/C21H27N5O3S2.2ClH/c1-3-15-12-17(14(2)24-21(15)27)18-4-5-20(30-18)31(28,29)25-16-6-10-26(11-7-16)13-19-22-8-9-23-19;;/h4-5,8-9,12,16,25H,3,6-7,10-11,13H2,1-2H3,(H,22,23)(H,24,27);2*1H
InChIKeyAAKSWQLDPGLZOC-UHFFFAOYSA-N
XLogP3.48
TPSA110.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]thiophene-2-sulfonamide;dihydrochloride?
The IUPAC name of 5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]thiophene-2-sulfonamide;dihydrochloride (CID 160537666) is 5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]thiophene-2-sulfonamide;dihydrochloride.
What is the SMILES notation for 5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]thiophene-2-sulfonamide;dihydrochloride?
The canonical SMILES for 5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]thiophene-2-sulfonamide;dihydrochloride is CCc1cc(-c2ccc(S(=O)(=O)NC3CCN(Cc4ncc[nH]4)CC3)s2)c(C)[nH]c1=O.Cl.Cl.
What is the InChIKey of 5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]thiophene-2-sulfonamide;dihydrochloride?
The InChIKey is AAKSWQLDPGLZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S2.2ClH/c1-3-15-12-17(14(2)24-21(15)27)18-4-5-20(30-18)31(28,29)25-16-6-10-26(11-7-16)13-19-22-8-9-23-19;;/h4-5,8-9,12,16,25H,3,6-7,10-11,13H2,1-2H3,(H,22,23)(H,24,27);2*1H.
What are the key properties of 5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]thiophene-2-sulfonamide;dihydrochloride?
5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]thiophene-2-sulfonamide;dihydrochloride has a molecular weight of 534.54 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]thiophene-2-sulfonamide;dihydrochloride is sourced from PubChem (CID 160537666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).