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

C19H25N5O2S — CID 66559301

IUPAC[(2S,4S)-4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3nc4ccccc4o3)CC2)CN1)N1CCSC1
InChIInChI=1S/C19H25N5O2S/c25-18(24-9-10-27-13-24)16-11-14(12-20-16)22-5-7-23(8-6-22)19-21-15-3-1-2-4-17(15)26-19/h1-4,14,16,20H,5-13H2/t14-,16-/m0/s1
InChIKeyVCYICOLYXKWNLH-HOCLYGCPSA-N
MW387.51 g/mol
LogP1.21
Rot. Bonds3

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

[(2S,4S)-4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (PubChem CID 66559301) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is [(2S,4S)-4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
PubChem CID66559301
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Name[(2S,4S)-4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3nc4ccccc4o3)CC2)CN1)N1CCSC1
InChIInChI=1S/C19H25N5O2S/c25-18(24-9-10-27-13-24)16-11-14(12-20-16)22-5-7-23(8-6-22)19-21-15-3-1-2-4-17(15)26-19/h1-4,14,16,20H,5-13H2/t14-,16-/m0/s1
InChIKeyVCYICOLYXKWNLH-HOCLYGCPSA-N
XLogP1.21
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.21
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-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [(2S,4S)-4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (CID 66559301) is [(2S,4S)-4-[4-(1,3-benzoxazol-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-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [(2S,4S)-4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is O=C([C@@H]1C[C@H](N2CCN(c3nc4ccccc4o3)CC2)CN1)N1CCSC1.
What is the InChIKey of [(2S,4S)-4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The InChIKey is VCYICOLYXKWNLH-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H25N5O2S/c25-18(24-9-10-27-13-24)16-11-14(12-20-16)22-5-7-23(8-6-22)19-21-15-3-1-2-4-17(15)26-19/h1-4,14,16,20H,5-13H2/t14-,16-/m0/s1.
What are the key properties of [(2S,4S)-4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
[(2S,4S)-4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone has a molecular weight of 387.51 g/mol, XLogP of 1.21, 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-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 66559301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).