(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

C20H26FN5O3S — CID 22065891

IUPAC(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
SMILESCn1ccc2c1/C(=N/O)CN(CCCN1CCN(c3ccc(F)cc3)CC1)S2(=O)=O
InChIInChI=1S/C20H26FN5O3S/c1-23-10-7-19-20(23)18(22-27)15-26(30(19,28)29)9-2-8-24-11-13-25(14-12-24)17-5-3-16(21)4-6-17/h3-7,10,27H,2,8-9,11-15H2,1H3/b22-18+
InChIKeyTYUWMYAGMRPBAM-RELWKKBWSA-N
MW435.53 g/mol
LogP1.56
Rot. Bonds5

About (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

(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 (PubChem CID 22065891) has the molecular formula C20H26FN5O3S and a molecular weight of 435.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22065891
Molecular FormulaC20H26FN5O3S
Molecular Weight435.53 g/mol
Exact Mass435.17
IUPAC Name(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
SMILESCn1ccc2c1/C(=N/O)CN(CCCN1CCN(c3ccc(F)cc3)CC1)S2(=O)=O
InChIInChI=1S/C20H26FN5O3S/c1-23-10-7-19-20(23)18(22-27)15-26(30(19,28)29)9-2-8-24-11-13-25(14-12-24)17-5-3-16(21)4-6-17/h3-7,10,27H,2,8-9,11-15H2,1H3/b22-18+
InChIKeyTYUWMYAGMRPBAM-RELWKKBWSA-N
XLogP1.56
TPSA81.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 54223521
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,5-dimethoxy-1lambda6,2-benzothiazine 1,1-dioxide
CID 18759871
2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4,5-dimethoxy-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
CID 18759878
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-ol
CID 28957837
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995416
4-(4-fluorophenyl)-N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111164936
4-[4-[3-(4,5-dimethoxy-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenol
CID 18759909
5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-8-nitroso-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 91612281
5-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 10549726
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110853267
4-[4-(4-fluorophenyl)piperazin-1-yl]butanehydrazide
CID 30031547
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1ccc2c1/C(=N/O)CN(CCCN1CCN(c3ccc(F)cc3)CC1)S2(=O)=O.
What is the InChIKey of (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?
The InChIKey is TYUWMYAGMRPBAM-RELWKKBWSA-N. The full InChI is InChI=1S/C20H26FN5O3S/c1-23-10-7-19-20(23)18(22-27)15-26(30(19,28)29)9-2-8-24-11-13-25(14-12-24)17-5-3-16(21)4-6-17/h3-7,10,27H,2,8-9,11-15H2,1H3/b22-18+.
What are the key properties of (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?
(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 has a molecular weight of 435.53 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22065891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).