(4S)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2R)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide

C21H31N3O5S2 — CID 52533355

IUPAC(4S)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2R)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide
SMILESCC[C@@H](C)C(=O)N1CSC[C@@H]1C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H31N3O5S2/c1-4-15(2)21(26)24-14-30-13-17(24)20(25)22-16-8-9-18(29-3)19(12-16)31(27,28)23-10-6-5-7-11-23/h8-9,12,15,17H,4-7,10-11,13-14H2,1-3H3,(H,22,25)/t15-,17-/m1/s1
InChIKeyYJRXQRGBYBJROX-NVXWUHKLSA-N
MW469.63 g/mol
LogP2.76
Rot. Bonds7

About (4S)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2R)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide

(4S)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2R)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 52533355) has the molecular formula C21H31N3O5S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is (4S)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2R)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2R)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide
PubChem CID52533355
Molecular FormulaC21H31N3O5S2
Molecular Weight469.63 g/mol
Exact Mass469.17
IUPAC Name(4S)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2R)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide
SMILESCC[C@@H](C)C(=O)N1CSC[C@@H]1C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H31N3O5S2/c1-4-15(2)21(26)24-14-30-13-17(24)20(25)22-16-8-9-18(29-3)19(12-16)31(27,28)23-10-6-5-7-11-23/h8-9,12,15,17H,4-7,10-11,13-14H2,1-3H3,(H,22,25)/t15-,17-/m1/s1
InChIKeyYJRXQRGBYBJROX-NVXWUHKLSA-N
XLogP2.76
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2R)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide with MolForge

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Related Compounds

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N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 26851836
(4S)-N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-[(2S)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide
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2-amino-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-methylpentanamide
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N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
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1-tert-butyl-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)urea
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(2R)-2-(2-chlorophenoxy)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)butanamide
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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2R)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2R)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide (CID 52533355) is (4S)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2R)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2R)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2R)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide is CC[C@@H](C)C(=O)N1CSC[C@@H]1C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of (4S)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2R)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is YJRXQRGBYBJROX-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H31N3O5S2/c1-4-15(2)21(26)24-14-30-13-17(24)20(25)22-16-8-9-18(29-3)19(12-16)31(27,28)23-10-6-5-7-11-23/h8-9,12,15,17H,4-7,10-11,13-14H2,1-3H3,(H,22,25)/t15-,17-/m1/s1.
What are the key properties of (4S)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2R)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide?
(4S)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2R)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 469.63 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2R)-2-methylbutanoyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 52533355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).