(2S)-N-[(R)-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide

C32H34N4O4S2 — CID 10240081

IUPAC(2S)-N-[(R)-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
SMILESCN(C)CCOc1ccc([C@H](NC(=O)[C@@H]2SCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2)nc1
InChIInChI=1S/C32H34N4O4S2/c1-35(2)19-21-40-27-15-18-29(33-23-27)30(26-11-7-4-8-12-26)34-31(37)32-36(20-22-41-32)42(38,39)28-16-13-25(14-17-28)24-9-5-3-6-10-24/h3-18,23,30,32H,19-22H2,1-2H3,(H,34,37)/t30-,32+/m1/s1
InChIKeyLFBGIOCTHJKIMZ-BHYZAODMSA-N
MW602.78 g/mol
LogP4.66
Rot. Bonds11

About (2S)-N-[(R)-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide

(2S)-N-[(R)-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide (PubChem CID 10240081) has the molecular formula C32H34N4O4S2 and a molecular weight of 602.78 g/mol. Its IUPAC name is (2S)-N-[(R)-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(R)-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
PubChem CID10240081
Molecular FormulaC32H34N4O4S2
Molecular Weight602.78 g/mol
Exact Mass602.20
IUPAC Name(2S)-N-[(R)-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
SMILESCN(C)CCOc1ccc([C@H](NC(=O)[C@@H]2SCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2)nc1
InChIInChI=1S/C32H34N4O4S2/c1-35(2)19-21-40-27-15-18-29(33-23-27)30(26-11-7-4-8-12-26)34-31(37)32-36(20-22-41-32)42(38,39)28-16-13-25(14-17-28)24-9-5-3-6-10-24/h3-18,23,30,32H,19-22H2,1-2H3,(H,34,37)/t30-,32+/m1/s1
InChIKeyLFBGIOCTHJKIMZ-BHYZAODMSA-N
XLogP4.66
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.78
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(R)-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(R)-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide (CID 10240081) is (2S)-N-[(R)-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(R)-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(R)-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide is CN(C)CCOc1ccc([C@H](NC(=O)[C@@H]2SCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2)nc1.
What is the InChIKey of (2S)-N-[(R)-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?
The InChIKey is LFBGIOCTHJKIMZ-BHYZAODMSA-N. The full InChI is InChI=1S/C32H34N4O4S2/c1-35(2)19-21-40-27-15-18-29(33-23-27)30(26-11-7-4-8-12-26)34-31(37)32-36(20-22-41-32)42(38,39)28-16-13-25(14-17-28)24-9-5-3-6-10-24/h3-18,23,30,32H,19-22H2,1-2H3,(H,34,37)/t30-,32+/m1/s1.
What are the key properties of (2S)-N-[(R)-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?
(2S)-N-[(R)-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide has a molecular weight of 602.78 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(R)-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 10240081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).