(4S)-3-benzoyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-thiazolidine-4-carboxamide

C22H20N4O2S — CID 94096788

IUPAC(4S)-3-benzoyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1nccc(-c2cccc(NC(=O)[C@H]3CSCN3C(=O)c3ccccc3)c2)n1
InChIInChI=1S/C22H20N4O2S/c1-15-23-11-10-19(24-15)17-8-5-9-18(12-17)25-21(27)20-13-29-14-26(20)22(28)16-6-3-2-4-7-16/h2-12,20H,13-14H2,1H3,(H,25,27)/t20-/m1/s1
InChIKeyRKLWCHGEWAHXEU-HXUWFJFHSA-N
MW404.50 g/mol
LogP3.61
Rot. Bonds4

About (4S)-3-benzoyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-thiazolidine-4-carboxamide

(4S)-3-benzoyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 94096788) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is (4S)-3-benzoyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-3-benzoyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-thiazolidine-4-carboxamide
PubChem CID94096788
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name(4S)-3-benzoyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1nccc(-c2cccc(NC(=O)[C@H]3CSCN3C(=O)c3ccccc3)c2)n1
InChIInChI=1S/C22H20N4O2S/c1-15-23-11-10-19(24-15)17-8-5-9-18(12-17)25-21(27)20-13-29-14-26(20)22(28)16-6-3-2-4-7-16/h2-12,20H,13-14H2,1H3,(H,25,27)/t20-/m1/s1
InChIKeyRKLWCHGEWAHXEU-HXUWFJFHSA-N
XLogP3.61
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-benzoyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-3-benzoyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-thiazolidine-4-carboxamide (CID 94096788) is (4S)-3-benzoyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-3-benzoyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-3-benzoyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-thiazolidine-4-carboxamide is Cc1nccc(-c2cccc(NC(=O)[C@H]3CSCN3C(=O)c3ccccc3)c2)n1.
What is the InChIKey of (4S)-3-benzoyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is RKLWCHGEWAHXEU-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-15-23-11-10-19(24-15)17-8-5-9-18(12-17)25-21(27)20-13-29-14-26(20)22(28)16-6-3-2-4-7-16/h2-12,20H,13-14H2,1H3,(H,25,27)/t20-/m1/s1.
What are the key properties of (4S)-3-benzoyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-thiazolidine-4-carboxamide?
(4S)-3-benzoyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-benzoyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 94096788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).