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

C21H24FN5O2S — CID 90332851

IUPAC3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2-fluorophenyl)carbamate
SMILESNc1ccc(NC(=O)OCCCN2CCN(c3nc4ccccc4s3)CC2)c(F)c1
InChIInChI=1S/C21H24FN5O2S/c22-16-14-15(23)6-7-17(16)25-21(28)29-13-3-8-26-9-11-27(12-10-26)20-24-18-4-1-2-5-19(18)30-20/h1-2,4-7,14H,3,8-13,23H2,(H,25,28)
InChIKeyMUYDTKDEKHVRMQ-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.78
Rot. Bonds6

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

3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2-fluorophenyl)carbamate (PubChem CID 90332851) has the molecular formula C21H24FN5O2S and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2-fluorophenyl)carbamate.

Molecular Properties

Compound Name3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2-fluorophenyl)carbamate
PubChem CID90332851
Molecular FormulaC21H24FN5O2S
Molecular Weight429.52 g/mol
Exact Mass429.16
IUPAC Name3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2-fluorophenyl)carbamate
SMILESNc1ccc(NC(=O)OCCCN2CCN(c3nc4ccccc4s3)CC2)c(F)c1
InChIInChI=1S/C21H24FN5O2S/c22-16-14-15(23)6-7-17(16)25-21(28)29-13-3-8-26-9-11-27(12-10-26)20-24-18-4-1-2-5-19(18)30-20/h1-2,4-7,14H,3,8-13,23H2,(H,25,28)
InChIKeyMUYDTKDEKHVRMQ-UHFFFAOYSA-N
XLogP3.78
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-(4-amino-2-fluorophenyl)carbamate?
The IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2-fluorophenyl)carbamate (CID 90332851) is 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2-fluorophenyl)carbamate.
What is the SMILES notation for 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2-fluorophenyl)carbamate?
The canonical SMILES for 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2-fluorophenyl)carbamate is Nc1ccc(NC(=O)OCCCN2CCN(c3nc4ccccc4s3)CC2)c(F)c1.
What is the InChIKey of 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2-fluorophenyl)carbamate?
The InChIKey is MUYDTKDEKHVRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2S/c22-16-14-15(23)6-7-17(16)25-21(28)29-13-3-8-26-9-11-27(12-10-26)20-24-18-4-1-2-5-19(18)30-20/h1-2,4-7,14H,3,8-13,23H2,(H,25,28).
What are the key properties of 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2-fluorophenyl)carbamate?
3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2-fluorophenyl)carbamate has a molecular weight of 429.52 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propyl N-(4-amino-2-fluorophenyl)carbamate is sourced from PubChem (CID 90332851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).