3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(2,6-difluorophenyl)carbamate

C21H22F2N4O2S — CID 11568206

IUPAC3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(2,6-difluorophenyl)carbamate
SMILESO=C(Nc1c(F)cccc1F)OCCCN1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H22F2N4O2S/c22-15-5-3-6-16(23)19(15)25-21(28)29-14-4-9-26-10-12-27(13-11-26)20-24-17-7-1-2-8-18(17)30-20/h1-3,5-8H,4,9-14H2,(H,25,28)
InChIKeyZMCYRZZCGACMOH-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.34
Rot. Bonds6

About 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(2,6-difluorophenyl)carbamate

3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(2,6-difluorophenyl)carbamate (PubChem CID 11568206) has the molecular formula C21H22F2N4O2S and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(2,6-difluorophenyl)carbamate.

Molecular Properties

Compound Name3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(2,6-difluorophenyl)carbamate
PubChem CID11568206
Molecular FormulaC21H22F2N4O2S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(2,6-difluorophenyl)carbamate
SMILESO=C(Nc1c(F)cccc1F)OCCCN1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H22F2N4O2S/c22-15-5-3-6-16(23)19(15)25-21(28)29-14-4-9-26-10-12-27(13-11-26)20-24-17-7-1-2-8-18(17)30-20/h1-3,5-8H,4,9-14H2,(H,25,28)
InChIKeyZMCYRZZCGACMOH-UHFFFAOYSA-N
XLogP4.34
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(2,6-difluorophenyl)carbamate?
The IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(2,6-difluorophenyl)carbamate (CID 11568206) is 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(2,6-difluorophenyl)carbamate.
What is the SMILES notation for 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(2,6-difluorophenyl)carbamate?
The canonical SMILES for 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(2,6-difluorophenyl)carbamate is O=C(Nc1c(F)cccc1F)OCCCN1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(2,6-difluorophenyl)carbamate?
The InChIKey is ZMCYRZZCGACMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2S/c22-15-5-3-6-16(23)19(15)25-21(28)29-14-4-9-26-10-12-27(13-11-26)20-24-17-7-1-2-8-18(17)30-20/h1-3,5-8H,4,9-14H2,(H,25,28).
What are the key properties of 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(2,6-difluorophenyl)carbamate?
3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(2,6-difluorophenyl)carbamate has a molecular weight of 432.50 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(2,6-difluorophenyl)carbamate is sourced from PubChem (CID 11568206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).