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

C19H25N5OS2 — CID 66559377

IUPAC[(2S,4S)-4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3nc4ccccc4s3)CC2)CN1)N1CCSC1
InChIInChI=1S/C19H25N5OS2/c25-18(24-9-10-26-13-24)16-11-14(12-20-16)22-5-7-23(8-6-22)19-21-15-3-1-2-4-17(15)27-19/h1-4,14,16,20H,5-13H2/t14-,16-/m0/s1
InChIKeyFAIKSRBKORCALU-HOCLYGCPSA-N
MW403.58 g/mol
LogP1.68
Rot. Bonds3

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

[(2S,4S)-4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (PubChem CID 66559377) has the molecular formula C19H25N5OS2 and a molecular weight of 403.58 g/mol. Its IUPAC name is [(2S,4S)-4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
PubChem CID66559377
Molecular FormulaC19H25N5OS2
Molecular Weight403.58 g/mol
Exact Mass403.15
IUPAC Name[(2S,4S)-4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3nc4ccccc4s3)CC2)CN1)N1CCSC1
InChIInChI=1S/C19H25N5OS2/c25-18(24-9-10-26-13-24)16-11-14(12-20-16)22-5-7-23(8-6-22)19-21-15-3-1-2-4-17(15)27-19/h1-4,14,16,20H,5-13H2/t14-,16-/m0/s1
InChIKeyFAIKSRBKORCALU-HOCLYGCPSA-N
XLogP1.68
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.58
LogP ≤ 51.68
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-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [(2S,4S)-4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (CID 66559377) is [(2S,4S)-4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [(2S,4S)-4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is O=C([C@@H]1C[C@H](N2CCN(c3nc4ccccc4s3)CC2)CN1)N1CCSC1.
What is the InChIKey of [(2S,4S)-4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The InChIKey is FAIKSRBKORCALU-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H25N5OS2/c25-18(24-9-10-26-13-24)16-11-14(12-20-16)22-5-7-23(8-6-22)19-21-15-3-1-2-4-17(15)27-19/h1-4,14,16,20H,5-13H2/t14-,16-/m0/s1.
What are the key properties of [(2S,4S)-4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
[(2S,4S)-4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone has a molecular weight of 403.58 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 66559377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).