N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-1,5-dihydro-2,4-benzothiazepin-3-amine

C25H31F2N3OS — CID 54267533

IUPACN-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-1,5-dihydro-2,4-benzothiazepin-3-amine
SMILESCN(C1=NCc2ccccc2CS1)C1CCN(CCCCOc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C25H31F2N3OS/c1-29(25-28-17-19-6-2-3-7-20(19)18-32-25)21-10-13-30(14-11-21)12-4-5-15-31-22-8-9-23(26)24(27)16-22/h2-3,6-9,16,21H,4-5,10-15,17-18H2,1H3
InChIKeyRHUOAFUZXRQRHM-UHFFFAOYSA-N
MW459.61 g/mol
LogP5.32
Rot. Bonds7

About N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-1,5-dihydro-2,4-benzothiazepin-3-amine

N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-1,5-dihydro-2,4-benzothiazepin-3-amine (PubChem CID 54267533) has the molecular formula C25H31F2N3OS and a molecular weight of 459.61 g/mol. Its IUPAC name is N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-1,5-dihydro-2,4-benzothiazepin-3-amine.

Molecular Properties

Compound NameN-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-1,5-dihydro-2,4-benzothiazepin-3-amine
PubChem CID54267533
Molecular FormulaC25H31F2N3OS
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC NameN-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-1,5-dihydro-2,4-benzothiazepin-3-amine
SMILESCN(C1=NCc2ccccc2CS1)C1CCN(CCCCOc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C25H31F2N3OS/c1-29(25-28-17-19-6-2-3-7-20(19)18-32-25)21-10-13-30(14-11-21)12-4-5-15-31-22-8-9-23(26)24(27)16-22/h2-3,6-9,16,21H,4-5,10-15,17-18H2,1H3
InChIKeyRHUOAFUZXRQRHM-UHFFFAOYSA-N
XLogP5.32
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-1,5-dihydro-2,4-benzothiazepin-3-amine?
The IUPAC name of N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-1,5-dihydro-2,4-benzothiazepin-3-amine (CID 54267533) is N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-1,5-dihydro-2,4-benzothiazepin-3-amine.
What is the SMILES notation for N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-1,5-dihydro-2,4-benzothiazepin-3-amine?
The canonical SMILES for N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-1,5-dihydro-2,4-benzothiazepin-3-amine is CN(C1=NCc2ccccc2CS1)C1CCN(CCCCOc2ccc(F)c(F)c2)CC1.
What is the InChIKey of N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-1,5-dihydro-2,4-benzothiazepin-3-amine?
The InChIKey is RHUOAFUZXRQRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3OS/c1-29(25-28-17-19-6-2-3-7-20(19)18-32-25)21-10-13-30(14-11-21)12-4-5-15-31-22-8-9-23(26)24(27)16-22/h2-3,6-9,16,21H,4-5,10-15,17-18H2,1H3.
What are the key properties of N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-1,5-dihydro-2,4-benzothiazepin-3-amine?
N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-1,5-dihydro-2,4-benzothiazepin-3-amine has a molecular weight of 459.61 g/mol, XLogP of 5.32, 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-1,5-dihydro-2,4-benzothiazepin-3-amine is sourced from PubChem (CID 54267533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).