ethyl 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-oxoindazole-1-carboxylate

C25H29N5O3S — CID 10096660

IUPACethyl 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-oxoindazole-1-carboxylate
SMILESCCOC(=O)n1c2ccccc2c(=O)n1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C25H29N5O3S/c1-2-33-25(32)30-21-11-5-3-9-19(21)24(31)29(30)14-8-7-13-27-15-17-28(18-16-27)23-20-10-4-6-12-22(20)34-26-23/h3-6,9-12H,2,7-8,13-18H2,1H3
InChIKeyFWRZTTGLYSGBCQ-UHFFFAOYSA-N
MW479.61 g/mol
LogP4.02
Rot. Bonds7

About ethyl 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-oxoindazole-1-carboxylate

ethyl 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-oxoindazole-1-carboxylate (PubChem CID 10096660) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is ethyl 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-oxoindazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-oxoindazole-1-carboxylate
PubChem CID10096660
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Nameethyl 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-oxoindazole-1-carboxylate
SMILESCCOC(=O)n1c2ccccc2c(=O)n1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C25H29N5O3S/c1-2-33-25(32)30-21-11-5-3-9-19(21)24(31)29(30)14-8-7-13-27-15-17-28(18-16-27)23-20-10-4-6-12-22(20)34-26-23/h3-6,9-12H,2,7-8,13-18H2,1H3
InChIKeyFWRZTTGLYSGBCQ-UHFFFAOYSA-N
XLogP4.02
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione
CID 13232494
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 46968893
4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
CID 13232485
5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid
CID 19372839
3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride
CID 13320443
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride
CID 67841314
2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione
CID 67885587
(3aR,4S,7R,7aS)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 10599242
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-4-carboxamide
CID 10620723
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide
CID 10599194
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride
CID 67885546

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-oxoindazole-1-carboxylate?
The IUPAC name of ethyl 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-oxoindazole-1-carboxylate (CID 10096660) is ethyl 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-oxoindazole-1-carboxylate.
What is the SMILES notation for ethyl 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-oxoindazole-1-carboxylate?
The canonical SMILES for ethyl 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-oxoindazole-1-carboxylate is CCOC(=O)n1c2ccccc2c(=O)n1CCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of ethyl 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-oxoindazole-1-carboxylate?
The InChIKey is FWRZTTGLYSGBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-2-33-25(32)30-21-11-5-3-9-19(21)24(31)29(30)14-8-7-13-27-15-17-28(18-16-27)23-20-10-4-6-12-22(20)34-26-23/h3-6,9-12H,2,7-8,13-18H2,1H3.
What are the key properties of ethyl 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-oxoindazole-1-carboxylate?
ethyl 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-oxoindazole-1-carboxylate has a molecular weight of 479.61 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-oxoindazole-1-carboxylate is sourced from PubChem (CID 10096660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).