5-[5-[[[1-(cyclohexylmethyl)piperidin-4-yl]amino]methyl]thiophen-2-yl]-3-ethyl-6-methyl-1H-pyridin-2-one;dihydrochloride

C25H39Cl2N3OS — CID 67492471

IUPAC5-[5-[[[1-(cyclohexylmethyl)piperidin-4-yl]amino]methyl]thiophen-2-yl]-3-ethyl-6-methyl-1H-pyridin-2-one;dihydrochloride
SMILESCCc1cc(-c2ccc(CNC3CCN(CC4CCCCC4)CC3)s2)c(C)[nH]c1=O.Cl.Cl
InChIInChI=1S/C25H37N3OS.2ClH/c1-3-20-15-23(18(2)27-25(20)29)24-10-9-22(30-24)16-26-21-11-13-28(14-12-21)17-19-7-5-4-6-8-19;;/h9-10,15,19,21,26H,3-8,11-14,16-17H2,1-2H3,(H,27,29);2*1H
InChIKeySMKIDKZWPAIPDH-UHFFFAOYSA-N
MW500.58 g/mol
LogP5.95
Rot. Bonds7

About 5-[5-[[[1-(cyclohexylmethyl)piperidin-4-yl]amino]methyl]thiophen-2-yl]-3-ethyl-6-methyl-1H-pyridin-2-one;dihydrochloride

5-[5-[[[1-(cyclohexylmethyl)piperidin-4-yl]amino]methyl]thiophen-2-yl]-3-ethyl-6-methyl-1H-pyridin-2-one;dihydrochloride (PubChem CID 67492471) has the molecular formula C25H39Cl2N3OS and a molecular weight of 500.58 g/mol. Its IUPAC name is 5-[5-[[[1-(cyclohexylmethyl)piperidin-4-yl]amino]methyl]thiophen-2-yl]-3-ethyl-6-methyl-1H-pyridin-2-one;dihydrochloride.

Molecular Properties

Compound Name5-[5-[[[1-(cyclohexylmethyl)piperidin-4-yl]amino]methyl]thiophen-2-yl]-3-ethyl-6-methyl-1H-pyridin-2-one;dihydrochloride
PubChem CID67492471
Molecular FormulaC25H39Cl2N3OS
Molecular Weight500.58 g/mol
Exact Mass499.22
IUPAC Name5-[5-[[[1-(cyclohexylmethyl)piperidin-4-yl]amino]methyl]thiophen-2-yl]-3-ethyl-6-methyl-1H-pyridin-2-one;dihydrochloride
SMILESCCc1cc(-c2ccc(CNC3CCN(CC4CCCCC4)CC3)s2)c(C)[nH]c1=O.Cl.Cl
InChIInChI=1S/C25H37N3OS.2ClH/c1-3-20-15-23(18(2)27-25(20)29)24-10-9-22(30-24)16-26-21-11-13-28(14-12-21)17-19-7-5-4-6-8-19;;/h9-10,15,19,21,26H,3-8,11-14,16-17H2,1-2H3,(H,27,29);2*1H
InChIKeySMKIDKZWPAIPDH-UHFFFAOYSA-N
XLogP5.95
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[[1-(cyclohexylmethyl)piperidin-4-yl]amino]methyl]thiophen-2-yl]-3-ethyl-6-methyl-1H-pyridin-2-one;dihydrochloride?
The IUPAC name of 5-[5-[[[1-(cyclohexylmethyl)piperidin-4-yl]amino]methyl]thiophen-2-yl]-3-ethyl-6-methyl-1H-pyridin-2-one;dihydrochloride (CID 67492471) is 5-[5-[[[1-(cyclohexylmethyl)piperidin-4-yl]amino]methyl]thiophen-2-yl]-3-ethyl-6-methyl-1H-pyridin-2-one;dihydrochloride.
What is the SMILES notation for 5-[5-[[[1-(cyclohexylmethyl)piperidin-4-yl]amino]methyl]thiophen-2-yl]-3-ethyl-6-methyl-1H-pyridin-2-one;dihydrochloride?
The canonical SMILES for 5-[5-[[[1-(cyclohexylmethyl)piperidin-4-yl]amino]methyl]thiophen-2-yl]-3-ethyl-6-methyl-1H-pyridin-2-one;dihydrochloride is CCc1cc(-c2ccc(CNC3CCN(CC4CCCCC4)CC3)s2)c(C)[nH]c1=O.Cl.Cl.
What is the InChIKey of 5-[5-[[[1-(cyclohexylmethyl)piperidin-4-yl]amino]methyl]thiophen-2-yl]-3-ethyl-6-methyl-1H-pyridin-2-one;dihydrochloride?
The InChIKey is SMKIDKZWPAIPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3OS.2ClH/c1-3-20-15-23(18(2)27-25(20)29)24-10-9-22(30-24)16-26-21-11-13-28(14-12-21)17-19-7-5-4-6-8-19;;/h9-10,15,19,21,26H,3-8,11-14,16-17H2,1-2H3,(H,27,29);2*1H.
What are the key properties of 5-[5-[[[1-(cyclohexylmethyl)piperidin-4-yl]amino]methyl]thiophen-2-yl]-3-ethyl-6-methyl-1H-pyridin-2-one;dihydrochloride?
5-[5-[[[1-(cyclohexylmethyl)piperidin-4-yl]amino]methyl]thiophen-2-yl]-3-ethyl-6-methyl-1H-pyridin-2-one;dihydrochloride has a molecular weight of 500.58 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[[1-(cyclohexylmethyl)piperidin-4-yl]amino]methyl]thiophen-2-yl]-3-ethyl-6-methyl-1H-pyridin-2-one;dihydrochloride is sourced from PubChem (CID 67492471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).