[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl 4-cyano-3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophene-2-carboxylate

C28H32N4O4S2 — CID 58504199

IUPAC[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl 4-cyano-3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophene-2-carboxylate
SMILESCc1c(C(=O)OCC2CCN(Cc3cnc(-c4ccccn4)s3)CC2)sc(CC(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C28H32N4O4S2/c1-18-21(14-29)23(13-24(33)36-28(2,3)4)38-25(18)27(34)35-17-19-8-11-32(12-9-19)16-20-15-31-26(37-20)22-7-5-6-10-30-22/h5-7,10,15,19H,8-9,11-13,16-17H2,1-4H3
InChIKeyOFFZBAAIQMSDNN-UHFFFAOYSA-N
MW552.72 g/mol
LogP5.40
Rot. Bonds8

About [1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl 4-cyano-3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophene-2-carboxylate

[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl 4-cyano-3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophene-2-carboxylate (PubChem CID 58504199) has the molecular formula C28H32N4O4S2 and a molecular weight of 552.72 g/mol. Its IUPAC name is [1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl 4-cyano-3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl 4-cyano-3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophene-2-carboxylate
PubChem CID58504199
Molecular FormulaC28H32N4O4S2
Molecular Weight552.72 g/mol
Exact Mass552.19
IUPAC Name[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl 4-cyano-3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophene-2-carboxylate
SMILESCc1c(C(=O)OCC2CCN(Cc3cnc(-c4ccccn4)s3)CC2)sc(CC(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C28H32N4O4S2/c1-18-21(14-29)23(13-24(33)36-28(2,3)4)38-25(18)27(34)35-17-19-8-11-32(12-9-19)16-20-15-31-26(37-20)22-7-5-6-10-30-22/h5-7,10,15,19H,8-9,11-13,16-17H2,1-4H3
InChIKeyOFFZBAAIQMSDNN-UHFFFAOYSA-N
XLogP5.40
TPSA105.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl 4-cyano-3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl 4-cyano-3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophene-2-carboxylate?
The IUPAC name of [1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl 4-cyano-3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophene-2-carboxylate (CID 58504199) is [1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl 4-cyano-3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophene-2-carboxylate.
What is the SMILES notation for [1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl 4-cyano-3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophene-2-carboxylate?
The canonical SMILES for [1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl 4-cyano-3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophene-2-carboxylate is Cc1c(C(=O)OCC2CCN(Cc3cnc(-c4ccccn4)s3)CC2)sc(CC(=O)OC(C)(C)C)c1C#N.
What is the InChIKey of [1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl 4-cyano-3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophene-2-carboxylate?
The InChIKey is OFFZBAAIQMSDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S2/c1-18-21(14-29)23(13-24(33)36-28(2,3)4)38-25(18)27(34)35-17-19-8-11-32(12-9-19)16-20-15-31-26(37-20)22-7-5-6-10-30-22/h5-7,10,15,19H,8-9,11-13,16-17H2,1-4H3.
What are the key properties of [1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl 4-cyano-3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophene-2-carboxylate?
[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl 4-cyano-3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophene-2-carboxylate has a molecular weight of 552.72 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl 4-cyano-3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophene-2-carboxylate is sourced from PubChem (CID 58504199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).