N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine

C24H29F2N3OS — CID 18511671

IUPACN-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
SMILESCN(C1=Nc2ccccc2CS1)C1CCN(CCCCOc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C24H29F2N3OS/c1-28(24-27-23-7-3-2-6-18(23)17-31-24)19-10-13-29(14-11-19)12-4-5-15-30-20-8-9-21(25)22(26)16-20/h2-3,6-9,16,19H,4-5,10-15,17H2,1H3
InChIKeyFMDXMIQQMGQGHQ-UHFFFAOYSA-N
MW445.58 g/mol
LogP5.45
Rot. Bonds7

About N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine

N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine (PubChem CID 18511671) has the molecular formula C24H29F2N3OS and a molecular weight of 445.58 g/mol. Its IUPAC name is N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
PubChem CID18511671
Molecular FormulaC24H29F2N3OS
Molecular Weight445.58 g/mol
Exact Mass445.20
IUPAC NameN-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
SMILESCN(C1=Nc2ccccc2CS1)C1CCN(CCCCOc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C24H29F2N3OS/c1-28(24-27-23-7-3-2-6-18(23)17-31-24)19-10-13-29(14-11-19)12-4-5-15-30-20-8-9-21(25)22(26)16-20/h2-3,6-9,16,19H,4-5,10-15,17H2,1H3
InChIKeyFMDXMIQQMGQGHQ-UHFFFAOYSA-N
XLogP5.45
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine with MolForge

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Related Compounds

Diethyl-[2-[3-(4-methoxyphenyl)-4-sulfanylidenequinazolin-2-yl]sulfanylethyl]-methylazanium
CID 23828108
3-ethyl-4-(3-fluoro-4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine
CID 693862
3-[(2Z)-2-[(4-ethoxyphenyl)imino]-4-(4-fluorophenyl)-1,3-thiazol-3(2H)-yl]propan-1-ol
CID 4410921
N,N-dipropyl-N'-[6-(trifluoromethoxy)-4H-3,1-benzothiazin-2-yl]ethanimidamide
CID 25234850
4-ethoxy-N-[(2Z)-3-methyl-4-(4-methylphenyl)-1,3-thiazol-2(3H)-ylidene]aniline
CID 699915
4-cyclopropyl-5-(2-fluorophenyl)-N-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 139232310
4-cyclopropyl-N-(4-ethoxyphenyl)-5-(2-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 139232311
4-cyclopropyl-N-(4-ethoxyphenyl)-3-ethyl-5-(2-fluorophenyl)-1,3-thiazol-2-imine
CID 139232316
3-cyclopentyl-N-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-1,3-thiazol-2-imine
CID 4618198
N-(4-fluorophenyl)-3-hexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 44761956
N-(4-fluorophenyl)-3-(2-phenoxyethyl)-4-phenyl-1,3-thiazol-2-imine
CID 132461741
N-[1-[3-[(3,4-difluorophenyl)methoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 9807931

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine (CID 18511671) is N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine is CN(C1=Nc2ccccc2CS1)C1CCN(CCCCOc2ccc(F)c(F)c2)CC1.
What is the InChIKey of N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?
The InChIKey is FMDXMIQQMGQGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3OS/c1-28(24-27-23-7-3-2-6-18(23)17-31-24)19-10-13-29(14-11-19)12-4-5-15-30-20-8-9-21(25)22(26)16-20/h2-3,6-9,16,19H,4-5,10-15,17H2,1H3.
What are the key properties of N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine?
N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine has a molecular weight of 445.58 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 18511671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).