[(2S,4S)-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

C21H27N5OS2 — CID 67506840

IUPAC[(2S,4S)-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3nc(-c4ccccc4)cs3)CC2)CN1)N1CCSC1
InChIInChI=1S/C21H27N5OS2/c27-20(26-10-11-28-15-26)18-12-17(13-22-18)24-6-8-25(9-7-24)21-23-19(14-29-21)16-4-2-1-3-5-16/h1-5,14,17-18,22H,6-13,15H2/t17-,18-/m0/s1
InChIKeyLRBGIBKMTXKBEG-ROUUACIJSA-N
MW429.62 g/mol
LogP2.20
Rot. Bonds4

About [(2S,4S)-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

[(2S,4S)-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (PubChem CID 67506840) has the molecular formula C21H27N5OS2 and a molecular weight of 429.62 g/mol. Its IUPAC name is [(2S,4S)-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
PubChem CID67506840
Molecular FormulaC21H27N5OS2
Molecular Weight429.62 g/mol
Exact Mass429.17
IUPAC Name[(2S,4S)-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3nc(-c4ccccc4)cs3)CC2)CN1)N1CCSC1
InChIInChI=1S/C21H27N5OS2/c27-20(26-10-11-28-15-26)18-12-17(13-22-18)24-6-8-25(9-7-24)21-23-19(14-29-21)16-4-2-1-3-5-16/h1-5,14,17-18,22H,6-13,15H2/t17-,18-/m0/s1
InChIKeyLRBGIBKMTXKBEG-ROUUACIJSA-N
XLogP2.20
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.62
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 16036765
(R,S)-4-methyl-2-[3''-(2-piperazin-1-yl-thiazol-4-yl)-biphenyl-3-yl]-pentanoic acid cyanomethyl-amide
CID 9891030
[(2S,4S)-4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 66559377
2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-1,3-benzothiazole-5-carbonitrile
CID 66559378
4-(4-Phenyl-thiazol-2-yl)-piperazine-1-carboxylic acid dimethylamide
CID 778223
3-(4-Phenyl-1,3-thiazol-2-yl)-2-thioxo-4-imidazolidinone
CID 899465
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazol-4-yl]benzamide
CID 11533114
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(propan-2-ylamino)piperidin-1-yl]-1,3-thiazol-4-yl]benzamide
CID 11684874
4-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide
CID 137642813
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]morpholine-4-carboxamide
CID 137643823
N-Benzyl-N'-(4-phenyl-thiazol-2-yl)-oxalamide
CID 1830730
2-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 4175212

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [(2S,4S)-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (CID 67506840) is [(2S,4S)-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [(2S,4S)-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is O=C([C@@H]1C[C@H](N2CCN(c3nc(-c4ccccc4)cs3)CC2)CN1)N1CCSC1.
What is the InChIKey of [(2S,4S)-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The InChIKey is LRBGIBKMTXKBEG-ROUUACIJSA-N. The full InChI is InChI=1S/C21H27N5OS2/c27-20(26-10-11-28-15-26)18-12-17(13-22-18)24-6-8-25(9-7-24)21-23-19(14-29-21)16-4-2-1-3-5-16/h1-5,14,17-18,22H,6-13,15H2/t17-,18-/m0/s1.
What are the key properties of [(2S,4S)-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
[(2S,4S)-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone has a molecular weight of 429.62 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 67506840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).