[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl] N-(1,3-benzothiazol-2-yl)carbamate

C29H22FN5O5S — CID 87993335

IUPAC[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl] N-(1,3-benzothiazol-2-yl)carbamate
SMILESO=C(Nc1nc2ccccc2s1)Oc1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C29H22FN5O5S/c30-19-10-11-21(40-29(39)33-28-32-20-8-4-5-9-22(20)41-28)24-23(19)18(16-31-24)25(36)27(38)35-14-12-34(13-15-35)26(37)17-6-2-1-3-7-17/h1-11,16,31H,12-15H2,(H,32,33,39)
InChIKeyIOPZUBPOAPINAP-UHFFFAOYSA-N
MW571.59 g/mol
LogP4.69
Rot. Bonds5

About [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl] N-(1,3-benzothiazol-2-yl)carbamate

[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl] N-(1,3-benzothiazol-2-yl)carbamate (PubChem CID 87993335) has the molecular formula C29H22FN5O5S and a molecular weight of 571.59 g/mol. Its IUPAC name is [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl] N-(1,3-benzothiazol-2-yl)carbamate.

Molecular Properties

Compound Name[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl] N-(1,3-benzothiazol-2-yl)carbamate
PubChem CID87993335
Molecular FormulaC29H22FN5O5S
Molecular Weight571.59 g/mol
Exact Mass571.13
IUPAC Name[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl] N-(1,3-benzothiazol-2-yl)carbamate
SMILESO=C(Nc1nc2ccccc2s1)Oc1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C29H22FN5O5S/c30-19-10-11-21(40-29(39)33-28-32-20-8-4-5-9-22(20)41-28)24-23(19)18(16-31-24)25(36)27(38)35-14-12-34(13-15-35)26(37)17-6-2-1-3-7-17/h1-11,16,31H,12-15H2,(H,32,33,39)
InChIKeyIOPZUBPOAPINAP-UHFFFAOYSA-N
XLogP4.69
TPSA124.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.59
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(7-acetyl-4-fluoro-1H-indol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 59069109
methyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate
CID 72503299
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N'-bis(methylamino)-1H-indole-7-carboximidamide
CID 72506343
1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506250
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyridin-3-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507824
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-fluoro-1H-indole-4-carbonitrile
CID 44573676
ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate
CID 10186186
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid
CID 18519750
1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506247
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958734
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-prop-2-enyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507831
(E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
CID 58852096

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl] N-(1,3-benzothiazol-2-yl)carbamate?
The IUPAC name of [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl] N-(1,3-benzothiazol-2-yl)carbamate (CID 87993335) is [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl] N-(1,3-benzothiazol-2-yl)carbamate.
What is the SMILES notation for [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl] N-(1,3-benzothiazol-2-yl)carbamate?
The canonical SMILES for [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl] N-(1,3-benzothiazol-2-yl)carbamate is O=C(Nc1nc2ccccc2s1)Oc1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl] N-(1,3-benzothiazol-2-yl)carbamate?
The InChIKey is IOPZUBPOAPINAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN5O5S/c30-19-10-11-21(40-29(39)33-28-32-20-8-4-5-9-22(20)41-28)24-23(19)18(16-31-24)25(36)27(38)35-14-12-34(13-15-35)26(37)17-6-2-1-3-7-17/h1-11,16,31H,12-15H2,(H,32,33,39).
What are the key properties of [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl] N-(1,3-benzothiazol-2-yl)carbamate?
[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl] N-(1,3-benzothiazol-2-yl)carbamate has a molecular weight of 571.59 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl] N-(1,3-benzothiazol-2-yl)carbamate is sourced from PubChem (CID 87993335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).