2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4,5-dimethoxy-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide

C24H32FN3O4S — CID 18759878

IUPAC2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4,5-dimethoxy-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
SMILESCOc1cccc2c1C(OC)CN(CCCCN1CCN(c3ccc(F)cc3)CC1)S2(=O)=O
InChIInChI=1S/C24H32FN3O4S/c1-31-21-6-5-7-23-24(21)22(32-2)18-28(33(23,29)30)13-4-3-12-26-14-16-27(17-15-26)20-10-8-19(25)9-11-20/h5-11,22H,3-4,12-18H2,1-2H3
InChIKeyGARPAUJQEVBDPY-UHFFFAOYSA-N
MW477.60 g/mol
LogP3.13
Rot. Bonds8

About 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4,5-dimethoxy-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide

2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4,5-dimethoxy-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide (PubChem CID 18759878) has the molecular formula C24H32FN3O4S and a molecular weight of 477.60 g/mol. Its IUPAC name is 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4,5-dimethoxy-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4,5-dimethoxy-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
PubChem CID18759878
Molecular FormulaC24H32FN3O4S
Molecular Weight477.60 g/mol
Exact Mass477.21
IUPAC Name2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4,5-dimethoxy-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
SMILESCOc1cccc2c1C(OC)CN(CCCCN1CCN(c3ccc(F)cc3)CC1)S2(=O)=O
InChIInChI=1S/C24H32FN3O4S/c1-31-21-6-5-7-23-24(21)22(32-2)18-28(33(23,29)30)13-4-3-12-26-14-16-27(17-15-26)20-10-8-19(25)9-11-20/h5-11,22H,3-4,12-18H2,1-2H3
InChIKeyGARPAUJQEVBDPY-UHFFFAOYSA-N
XLogP3.13
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-(4,5-dimethoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenol
CID 18759909
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,5-dimethoxy-1lambda6,2-benzothiazine 1,1-dioxide
CID 18759871
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,6-dimethoxybenzamide
CID 42266552
4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-1,1-dioxo-3H-1λ6,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol
CID 18759924
(4-fluorophenyl)-[1-[3-(4,4,5-trimethoxy-1,1-dioxo-3H-1lambda6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone
CID 18759943
(NE)-N-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methyl-1,1-dioxo-3H-pyrrolo[2,3-e]thiazin-4-ylidene]hydroxylamine
CID 22065891
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-7-(125I)iodo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
CID 10674202
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydro-1,2-benzothiazine
CID 57207443
3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(2-methoxyphenyl)propanamide
CID 87015722
(2,6-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 668885
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
CID 67800410
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-(4-methoxyphenyl)propanamide
CID 42224826

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4,5-dimethoxy-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide?
The IUPAC name of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4,5-dimethoxy-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide (CID 18759878) is 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4,5-dimethoxy-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide.
What is the SMILES notation for 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4,5-dimethoxy-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide?
The canonical SMILES for 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4,5-dimethoxy-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide is COc1cccc2c1C(OC)CN(CCCCN1CCN(c3ccc(F)cc3)CC1)S2(=O)=O.
What is the InChIKey of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4,5-dimethoxy-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide?
The InChIKey is GARPAUJQEVBDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O4S/c1-31-21-6-5-7-23-24(21)22(32-2)18-28(33(23,29)30)13-4-3-12-26-14-16-27(17-15-26)20-10-8-19(25)9-11-20/h5-11,22H,3-4,12-18H2,1-2H3.
What are the key properties of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4,5-dimethoxy-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide?
2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4,5-dimethoxy-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide has a molecular weight of 477.60 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4,5-dimethoxy-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide is sourced from PubChem (CID 18759878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).