1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide

C21H29N4O2S+ — CID 7161881

IUPAC1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide
SMILESCOc1ccc(-c2csc(N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)n2)cc1
InChIInChI=1S/C21H28N4O2S/c1-27-17-7-5-16(6-8-17)18-15-28-20(23-18)24-13-9-21(10-14-24,19(22)26)25-11-3-2-4-12-25/h5-8,15H,2-4,9-14H2,1H3,(H2,22,26)/p+1
InChIKeyCOYZMNJFOMDCAR-UHFFFAOYSA-O
MW401.56 g/mol
LogP1.71
Rot. Bonds5

About 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide

1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide (PubChem CID 7161881) has the molecular formula C21H29N4O2S+ and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide
PubChem CID7161881
Molecular FormulaC21H29N4O2S+
Molecular Weight401.56 g/mol
Exact Mass401.20
IUPAC Name1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide
SMILESCOc1ccc(-c2csc(N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)n2)cc1
InChIInChI=1S/C21H28N4O2S/c1-27-17-7-5-16(6-8-17)18-15-28-20(23-18)24-13-9-21(10-14-24,19(22)26)25-11-3-2-4-12-25/h5-8,15H,2-4,9-14H2,1H3,(H2,22,26)/p+1
InChIKeyCOYZMNJFOMDCAR-UHFFFAOYSA-O
XLogP1.71
TPSA72.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide (CID 7161881) is 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide is COc1ccc(-c2csc(N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)n2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide?
The InChIKey is COYZMNJFOMDCAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N4O2S/c1-27-17-7-5-16(6-8-17)18-15-28-20(23-18)24-13-9-21(10-14-24,19(22)26)25-11-3-2-4-12-25/h5-8,15H,2-4,9-14H2,1H3,(H2,22,26)/p+1.
What are the key properties of 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide?
1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide has a molecular weight of 401.56 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 7161881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).