(2S,4R)-2-(3,4-dimethoxyphenyl)-3-propanoyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide

C21H31N3O4S — CID 7271182

IUPAC(2S,4R)-2-(3,4-dimethoxyphenyl)-3-propanoyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide
SMILESCCC(=O)N1[C@H](C(=O)NCCN2CCCC2)CS[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H31N3O4S/c1-4-19(25)24-16(20(26)22-9-12-23-10-5-6-11-23)14-29-21(24)15-7-8-17(27-2)18(13-15)28-3/h7-8,13,16,21H,4-6,9-12,14H2,1-3H3,(H,22,26)/t16-,21-/m0/s1
InChIKeyDVMPLCBLTDLRIW-KKSFZXQISA-N
MW421.56 g/mol
LogP2.27
Rot. Bonds8

About (2S,4R)-2-(3,4-dimethoxyphenyl)-3-propanoyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide

(2S,4R)-2-(3,4-dimethoxyphenyl)-3-propanoyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 7271182) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is (2S,4R)-2-(3,4-dimethoxyphenyl)-3-propanoyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4R)-2-(3,4-dimethoxyphenyl)-3-propanoyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide
PubChem CID7271182
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name(2S,4R)-2-(3,4-dimethoxyphenyl)-3-propanoyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide
SMILESCCC(=O)N1[C@H](C(=O)NCCN2CCCC2)CS[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H31N3O4S/c1-4-19(25)24-16(20(26)22-9-12-23-10-5-6-11-23)14-29-21(24)15-7-8-17(27-2)18(13-15)28-3/h7-8,13,16,21H,4-6,9-12,14H2,1-3H3,(H,22,26)/t16-,21-/m0/s1
InChIKeyDVMPLCBLTDLRIW-KKSFZXQISA-N
XLogP2.27
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-2-(3,4-dimethoxyphenyl)-3-propanoyl-1,3-thiazolidine-4-carboxamide
CID 5002325
2-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42748773
3-acetyl-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
CID 42744705
2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide
CID 42744695
2-ethyl-N-(2-piperidin-1-ylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42749320
3-acetyl-2-(furan-3-yl)-N-(2-piperidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide
CID 42744965
3-(3,4-dimethoxybenzoyl)-2-phenyl-N-propyl-1,3-thiazolidine-4-carboxamide
CID 42744233
2-(4-fluorophenyl)-3-(4-methylbenzoyl)-N-(2-piperidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide
CID 3997234
N-benzyl-2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42748764
(2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7231223
N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)-3-propanoyl-1,3-thiazolidine-4-carboxamide
CID 42748553
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(3,4-dimethoxyphenyl)-3-propanoyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (2S,4R)-2-(3,4-dimethoxyphenyl)-3-propanoyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide (CID 7271182) is (2S,4R)-2-(3,4-dimethoxyphenyl)-3-propanoyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (2S,4R)-2-(3,4-dimethoxyphenyl)-3-propanoyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (2S,4R)-2-(3,4-dimethoxyphenyl)-3-propanoyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide is CCC(=O)N1[C@H](C(=O)NCCN2CCCC2)CS[C@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of (2S,4R)-2-(3,4-dimethoxyphenyl)-3-propanoyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is DVMPLCBLTDLRIW-KKSFZXQISA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-4-19(25)24-16(20(26)22-9-12-23-10-5-6-11-23)14-29-21(24)15-7-8-17(27-2)18(13-15)28-3/h7-8,13,16,21H,4-6,9-12,14H2,1-3H3,(H,22,26)/t16-,21-/m0/s1.
What are the key properties of (2S,4R)-2-(3,4-dimethoxyphenyl)-3-propanoyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide?
(2S,4R)-2-(3,4-dimethoxyphenyl)-3-propanoyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 421.56 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(3,4-dimethoxyphenyl)-3-propanoyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 7271182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).