2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one

C21H31N5O3S — CID 23014424

IUPAC2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one
SMILESCOc1ccc2oc(N3CCN(CCCCC(N)C(=O)N4CCSC4)CC3)nc2c1
InChIInChI=1S/C21H31N5O3S/c1-28-16-5-6-19-18(14-16)23-21(29-19)25-10-8-24(9-11-25)7-3-2-4-17(22)20(27)26-12-13-30-15-26/h5-6,14,17H,2-4,7-13,15,22H2,1H3
InChIKeyQIFANAGFLXVHQB-UHFFFAOYSA-N
MW433.58 g/mol
LogP1.99
Rot. Bonds8

About 2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one

2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one (PubChem CID 23014424) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is 2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one.

Molecular Properties

Compound Name2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one
PubChem CID23014424
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC Name2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one
SMILESCOc1ccc2oc(N3CCN(CCCCC(N)C(=O)N4CCSC4)CC3)nc2c1
InChIInChI=1S/C21H31N5O3S/c1-28-16-5-6-19-18(14-16)23-21(29-19)25-10-8-24(9-11-25)7-3-2-4-17(22)20(27)26-12-13-30-15-26/h5-6,14,17H,2-4,7-13,15,22H2,1H3
InChIKeyQIFANAGFLXVHQB-UHFFFAOYSA-N
XLogP1.99
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one?
The IUPAC name of 2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one (CID 23014424) is 2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one.
What is the SMILES notation for 2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one?
The canonical SMILES for 2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one is COc1ccc2oc(N3CCN(CCCCC(N)C(=O)N4CCSC4)CC3)nc2c1.
What is the InChIKey of 2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one?
The InChIKey is QIFANAGFLXVHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-28-16-5-6-19-18(14-16)23-21(29-19)25-10-8-24(9-11-25)7-3-2-4-17(22)20(27)26-12-13-30-15-26/h5-6,14,17H,2-4,7-13,15,22H2,1H3.
What are the key properties of 2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one?
2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one has a molecular weight of 433.58 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[4-(5-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3-thiazolidin-3-yl)hexan-1-one is sourced from PubChem (CID 23014424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).