O-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl] N-(1,3-benzothiazol-6-yl)carbamothioate

C22H21FN4O2S2 — CID 15300980

IUPACO-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl] N-(1,3-benzothiazol-6-yl)carbamothioate
SMILESFc1ccc2c(C3CCN(CCOC(=S)Nc4ccc5ncsc5c4)CC3)noc2c1
InChIInChI=1S/C22H21FN4O2S2/c23-15-1-3-17-19(11-15)29-26-21(17)14-5-7-27(8-6-14)9-10-28-22(30)25-16-2-4-18-20(12-16)31-13-24-18/h1-4,11-14H,5-10H2,(H,25,30)
InChIKeyHVWKHHLVFAEHIU-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.17
Rot. Bonds5

About O-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl] N-(1,3-benzothiazol-6-yl)carbamothioate

O-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl] N-(1,3-benzothiazol-6-yl)carbamothioate (PubChem CID 15300980) has the molecular formula C22H21FN4O2S2 and a molecular weight of 456.57 g/mol. Its IUPAC name is O-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl] N-(1,3-benzothiazol-6-yl)carbamothioate.

Molecular Properties

Compound NameO-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl] N-(1,3-benzothiazol-6-yl)carbamothioate
PubChem CID15300980
Molecular FormulaC22H21FN4O2S2
Molecular Weight456.57 g/mol
Exact Mass456.11
IUPAC NameO-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl] N-(1,3-benzothiazol-6-yl)carbamothioate
SMILESFc1ccc2c(C3CCN(CCOC(=S)Nc4ccc5ncsc5c4)CC3)noc2c1
InChIInChI=1S/C22H21FN4O2S2/c23-15-1-3-17-19(11-15)29-26-21(17)14-5-7-27(8-6-14)9-10-28-22(30)25-16-2-4-18-20(12-16)31-13-24-18/h1-4,11-14H,5-10H2,(H,25,30)
InChIKeyHVWKHHLVFAEHIU-UHFFFAOYSA-N
XLogP5.17
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl] N-(1,3-benzothiazol-6-yl)carbamothioate?
The IUPAC name of O-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl] N-(1,3-benzothiazol-6-yl)carbamothioate (CID 15300980) is O-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl] N-(1,3-benzothiazol-6-yl)carbamothioate.
What is the SMILES notation for O-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl] N-(1,3-benzothiazol-6-yl)carbamothioate?
The canonical SMILES for O-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl] N-(1,3-benzothiazol-6-yl)carbamothioate is Fc1ccc2c(C3CCN(CCOC(=S)Nc4ccc5ncsc5c4)CC3)noc2c1.
What is the InChIKey of O-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl] N-(1,3-benzothiazol-6-yl)carbamothioate?
The InChIKey is HVWKHHLVFAEHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S2/c23-15-1-3-17-19(11-15)29-26-21(17)14-5-7-27(8-6-14)9-10-28-22(30)25-16-2-4-18-20(12-16)31-13-24-18/h1-4,11-14H,5-10H2,(H,25,30).
What are the key properties of O-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl] N-(1,3-benzothiazol-6-yl)carbamothioate?
O-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl] N-(1,3-benzothiazol-6-yl)carbamothioate has a molecular weight of 456.57 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl] N-(1,3-benzothiazol-6-yl)carbamothioate is sourced from PubChem (CID 15300980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).