3-methyl-N-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]thiophene-2-carboxamide

C22H25N3O3S2 — CID 53171402

IUPAC3-methyl-N-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]thiophene-2-carboxamide
SMILESCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCC(NC(=O)c2sccc2C)CC1
InChIInChI=1S/C22H25N3O3S2/c1-14-4-6-17(7-5-14)20-16(3)21(24-30(20,27)28)25-11-8-18(9-12-25)23-22(26)19-15(2)10-13-29-19/h4-7,10,13,18H,8-9,11-12H2,1-3H3,(H,23,26)
InChIKeyRVNRSMXWFXUEHS-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.73
Rot. Bonds3

About 3-methyl-N-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]thiophene-2-carboxamide

3-methyl-N-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]thiophene-2-carboxamide (PubChem CID 53171402) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 3-methyl-N-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]thiophene-2-carboxamide
PubChem CID53171402
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name3-methyl-N-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]thiophene-2-carboxamide
SMILESCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCC(NC(=O)c2sccc2C)CC1
InChIInChI=1S/C22H25N3O3S2/c1-14-4-6-17(7-5-14)20-16(3)21(24-30(20,27)28)25-11-8-18(9-12-25)23-22(26)19-15(2)10-13-29-19/h4-7,10,13,18H,8-9,11-12H2,1-3H3,(H,23,26)
InChIKeyRVNRSMXWFXUEHS-UHFFFAOYSA-N
XLogP3.73
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of 3-methyl-N-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]thiophene-2-carboxamide (CID 53171402) is 3-methyl-N-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-methyl-N-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]thiophene-2-carboxamide is CC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCC(NC(=O)c2sccc2C)CC1.
What is the InChIKey of 3-methyl-N-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]thiophene-2-carboxamide?
The InChIKey is RVNRSMXWFXUEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-14-4-6-17(7-5-14)20-16(3)21(24-30(20,27)28)25-11-8-18(9-12-25)23-22(26)19-15(2)10-13-29-19/h4-7,10,13,18H,8-9,11-12H2,1-3H3,(H,23,26).
What are the key properties of 3-methyl-N-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]thiophene-2-carboxamide?
3-methyl-N-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]thiophene-2-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 53171402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).