2-chloro-N-[3,5-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]piperidin-4-yl]-5-hydroxybenzamide

C22H23ClN4O4S — CID 166384832

IUPAC2-chloro-N-[3,5-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]piperidin-4-yl]-5-hydroxybenzamide
SMILESCC1CN(C(=O)Cn2cnc3sccc3c2=O)CC(C)C1NC(=O)c1cc(O)ccc1Cl
InChIInChI=1S/C22H23ClN4O4S/c1-12-8-26(18(29)10-27-11-24-21-15(22(27)31)5-6-32-21)9-13(2)19(12)25-20(30)16-7-14(28)3-4-17(16)23/h3-7,11-13,19,28H,8-10H2,1-2H3,(H,25,30)
InChIKeyPSVZTGNDTPXFMT-UHFFFAOYSA-N
MW474.97 g/mol
LogP2.73
Rot. Bonds4

About 2-chloro-N-[3,5-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]piperidin-4-yl]-5-hydroxybenzamide

2-chloro-N-[3,5-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]piperidin-4-yl]-5-hydroxybenzamide (PubChem CID 166384832) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is 2-chloro-N-[3,5-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]piperidin-4-yl]-5-hydroxybenzamide.

Molecular Properties

Compound Name2-chloro-N-[3,5-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]piperidin-4-yl]-5-hydroxybenzamide
PubChem CID166384832
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC Name2-chloro-N-[3,5-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]piperidin-4-yl]-5-hydroxybenzamide
SMILESCC1CN(C(=O)Cn2cnc3sccc3c2=O)CC(C)C1NC(=O)c1cc(O)ccc1Cl
InChIInChI=1S/C22H23ClN4O4S/c1-12-8-26(18(29)10-27-11-24-21-15(22(27)31)5-6-32-21)9-13(2)19(12)25-20(30)16-7-14(28)3-4-17(16)23/h3-7,11-13,19,28H,8-10H2,1-2H3,(H,25,30)
InChIKeyPSVZTGNDTPXFMT-UHFFFAOYSA-N
XLogP2.73
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3,5-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]piperidin-4-yl]-5-hydroxybenzamide?
The IUPAC name of 2-chloro-N-[3,5-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]piperidin-4-yl]-5-hydroxybenzamide (CID 166384832) is 2-chloro-N-[3,5-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]piperidin-4-yl]-5-hydroxybenzamide.
What is the SMILES notation for 2-chloro-N-[3,5-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]piperidin-4-yl]-5-hydroxybenzamide?
The canonical SMILES for 2-chloro-N-[3,5-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]piperidin-4-yl]-5-hydroxybenzamide is CC1CN(C(=O)Cn2cnc3sccc3c2=O)CC(C)C1NC(=O)c1cc(O)ccc1Cl.
What is the InChIKey of 2-chloro-N-[3,5-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]piperidin-4-yl]-5-hydroxybenzamide?
The InChIKey is PSVZTGNDTPXFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c1-12-8-26(18(29)10-27-11-24-21-15(22(27)31)5-6-32-21)9-13(2)19(12)25-20(30)16-7-14(28)3-4-17(16)23/h3-7,11-13,19,28H,8-10H2,1-2H3,(H,25,30).
What are the key properties of 2-chloro-N-[3,5-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]piperidin-4-yl]-5-hydroxybenzamide?
2-chloro-N-[3,5-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]piperidin-4-yl]-5-hydroxybenzamide has a molecular weight of 474.97 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3,5-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]piperidin-4-yl]-5-hydroxybenzamide is sourced from PubChem (CID 166384832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).