[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl] N-(2,6-difluoro-4-nitrophenyl)carbamate

C21H19F2N5O5S — CID 90332980

IUPAC[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl] N-(2,6-difluoro-4-nitrophenyl)carbamate
SMILESO=C(Nc1c(F)cc([N+](=O)[O-])cc1F)OCCC(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H19F2N5O5S/c22-14-11-13(28(31)32)12-15(23)19(14)25-21(30)33-10-5-18(29)26-6-8-27(9-7-26)20-24-16-3-1-2-4-17(16)34-20/h1-4,11-12H,5-10H2,(H,25,30)
InChIKeyUMNXARYTYJOASV-UHFFFAOYSA-N
MW491.48 g/mol
LogP3.77
Rot. Bonds6

About [3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl] N-(2,6-difluoro-4-nitrophenyl)carbamate

[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl] N-(2,6-difluoro-4-nitrophenyl)carbamate (PubChem CID 90332980) has the molecular formula C21H19F2N5O5S and a molecular weight of 491.48 g/mol. Its IUPAC name is [3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl] N-(2,6-difluoro-4-nitrophenyl)carbamate.

Molecular Properties

Compound Name[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl] N-(2,6-difluoro-4-nitrophenyl)carbamate
PubChem CID90332980
Molecular FormulaC21H19F2N5O5S
Molecular Weight491.48 g/mol
Exact Mass491.11
IUPAC Name[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl] N-(2,6-difluoro-4-nitrophenyl)carbamate
SMILESO=C(Nc1c(F)cc([N+](=O)[O-])cc1F)OCCC(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H19F2N5O5S/c22-14-11-13(28(31)32)12-15(23)19(14)25-21(30)33-10-5-18(29)26-6-8-27(9-7-26)20-24-16-3-1-2-4-17(16)34-20/h1-4,11-12H,5-10H2,(H,25,30)
InChIKeyUMNXARYTYJOASV-UHFFFAOYSA-N
XLogP3.77
TPSA117.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-3-oxopropyl] N-(2,6-difluoro-4-nitrophenyl)carbamate?
The IUPAC name of [3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl] N-(2,6-difluoro-4-nitrophenyl)carbamate (CID 90332980) is [3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl] N-(2,6-difluoro-4-nitrophenyl)carbamate.
What is the SMILES notation for [3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl] N-(2,6-difluoro-4-nitrophenyl)carbamate?
The canonical SMILES for [3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl] N-(2,6-difluoro-4-nitrophenyl)carbamate is O=C(Nc1c(F)cc([N+](=O)[O-])cc1F)OCCC(=O)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of [3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl] N-(2,6-difluoro-4-nitrophenyl)carbamate?
The InChIKey is UMNXARYTYJOASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O5S/c22-14-11-13(28(31)32)12-15(23)19(14)25-21(30)33-10-5-18(29)26-6-8-27(9-7-26)20-24-16-3-1-2-4-17(16)34-20/h1-4,11-12H,5-10H2,(H,25,30).
What are the key properties of [3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl] N-(2,6-difluoro-4-nitrophenyl)carbamate?
[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl] N-(2,6-difluoro-4-nitrophenyl)carbamate has a molecular weight of 491.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl] N-(2,6-difluoro-4-nitrophenyl)carbamate is sourced from PubChem (CID 90332980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).