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

C21H28N6OS — CID 67507913

IUPAC[(2S,4S)-4-[4-(1-phenylimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3nccn3-c3ccccc3)CC2)CN1)N1CCSC1
InChIInChI=1S/C21H28N6OS/c28-20(26-12-13-29-16-26)19-14-18(15-23-19)24-8-10-25(11-9-24)21-22-6-7-27(21)17-4-2-1-3-5-17/h1-7,18-19,23H,8-16H2/t18-,19-/m0/s1
InChIKeyAMILULTTYUWGOV-OALUTQOASA-N
MW412.56 g/mol
LogP1.26
Rot. Bonds4

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

[(2S,4S)-4-[4-(1-phenylimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (PubChem CID 67507913) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is [(2S,4S)-4-[4-(1-phenylimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-[4-(1-phenylimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
PubChem CID67507913
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC Name[(2S,4S)-4-[4-(1-phenylimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3nccn3-c3ccccc3)CC2)CN1)N1CCSC1
InChIInChI=1S/C21H28N6OS/c28-20(26-12-13-29-16-26)19-14-18(15-23-19)24-8-10-25(11-9-24)21-22-6-7-27(21)17-4-2-1-3-5-17/h1-7,18-19,23H,8-16H2/t18-,19-/m0/s1
InChIKeyAMILULTTYUWGOV-OALUTQOASA-N
XLogP1.26
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[4-(1-phenylimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [(2S,4S)-4-[4-(1-phenylimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (CID 67507913) is [(2S,4S)-4-[4-(1-phenylimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-[4-(1-phenylimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [(2S,4S)-4-[4-(1-phenylimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is O=C([C@@H]1C[C@H](N2CCN(c3nccn3-c3ccccc3)CC2)CN1)N1CCSC1.
What is the InChIKey of [(2S,4S)-4-[4-(1-phenylimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The InChIKey is AMILULTTYUWGOV-OALUTQOASA-N. The full InChI is InChI=1S/C21H28N6OS/c28-20(26-12-13-29-16-26)19-14-18(15-23-19)24-8-10-25(11-9-24)21-22-6-7-27(21)17-4-2-1-3-5-17/h1-7,18-19,23H,8-16H2/t18-,19-/m0/s1.
What are the key properties of [(2S,4S)-4-[4-(1-phenylimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
[(2S,4S)-4-[4-(1-phenylimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone has a molecular weight of 412.56 g/mol, XLogP of 1.26, 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-(1-phenylimidazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 67507913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).