(4R)-N-tert-butyl-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3-thiazolidine-4-carboxamide

C22H29N3O3S — CID 52519884

IUPAC(4R)-N-tert-butyl-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3-thiazolidine-4-carboxamide
SMILESCOc1cccc(-n2c(C)cc(C(=O)N3CSC[C@H]3C(=O)NC(C)(C)C)c2C)c1
InChIInChI=1S/C22H29N3O3S/c1-14-10-18(15(2)25(14)16-8-7-9-17(11-16)28-6)21(27)24-13-29-12-19(24)20(26)23-22(3,4)5/h7-11,19H,12-13H2,1-6H3,(H,23,26)/t19-/m0/s1
InChIKeyZASYUBGRIMDLBV-IBGZPJMESA-N
MW415.56 g/mol
LogP3.53
Rot. Bonds4

About (4R)-N-tert-butyl-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3-thiazolidine-4-carboxamide

(4R)-N-tert-butyl-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 52519884) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is (4R)-N-tert-butyl-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-tert-butyl-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3-thiazolidine-4-carboxamide
PubChem CID52519884
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name(4R)-N-tert-butyl-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3-thiazolidine-4-carboxamide
SMILESCOc1cccc(-n2c(C)cc(C(=O)N3CSC[C@H]3C(=O)NC(C)(C)C)c2C)c1
InChIInChI=1S/C22H29N3O3S/c1-14-10-18(15(2)25(14)16-8-7-9-17(11-16)28-6)21(27)24-13-29-12-19(24)20(26)23-22(3,4)5/h7-11,19H,12-13H2,1-6H3,(H,23,26)/t19-/m0/s1
InChIKeyZASYUBGRIMDLBV-IBGZPJMESA-N
XLogP3.53
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-2-methyl-1-oxopropan-2-yl)-1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 56799041
4-[4-(tert-butylcarbamoyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
CID 119183811
3-[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide
CID 60617912
(4-cyclopentylpiperazin-1-yl)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 55911978
(4R)-N-tert-butyl-3-(6-chloro-2-methylquinoline-3-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 97002178
(4S)-N-tert-butyl-3-[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxamide
CID 52846292
(4S)-N-tert-butyl-3-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 52846319
N-tert-butyl-4-[5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3638949
(4S)-N-tert-butyl-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxamide
CID 95206426
(4S)-N-tert-butyl-3-(5-tert-butyl-1,2-oxazole-3-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 97318087
1-(3-methoxyphenyl)-2,5-dimethyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]pyrrole-3-carboxamide
CID 56568752
1-(3-methoxyphenyl)-2,5-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide
CID 32610122

Frequently Asked Questions

What is the IUPAC name of (4R)-N-tert-butyl-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-N-tert-butyl-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3-thiazolidine-4-carboxamide (CID 52519884) is (4R)-N-tert-butyl-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-N-tert-butyl-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-N-tert-butyl-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3-thiazolidine-4-carboxamide is COc1cccc(-n2c(C)cc(C(=O)N3CSC[C@H]3C(=O)NC(C)(C)C)c2C)c1.
What is the InChIKey of (4R)-N-tert-butyl-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is ZASYUBGRIMDLBV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-14-10-18(15(2)25(14)16-8-7-9-17(11-16)28-6)21(27)24-13-29-12-19(24)20(26)23-22(3,4)5/h7-11,19H,12-13H2,1-6H3,(H,23,26)/t19-/m0/s1.
What are the key properties of (4R)-N-tert-butyl-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3-thiazolidine-4-carboxamide?
(4R)-N-tert-butyl-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-tert-butyl-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 52519884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).