1-N-ethyl-6-methoxy-3-methyl-4-[(1S)-1-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propyl]benzene-1,2-diamine

C31H38F3N3O2S — CID 166852553

IUPAC1-N-ethyl-6-methoxy-3-methyl-4-[(1S)-1-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propyl]benzene-1,2-diamine
SMILESCCNc1c(OC)cc([C@@H](CC)c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3=O)c2)c(C)c1N
InChIInChI=1S/C31H38F3N3O2S/c1-6-25(26-17-27(39-5)30(36-7-2)29(35)20(26)4)22-11-10-19(3)23(15-22)18-37-14-8-9-21-12-13-24(31(32,33)34)16-28(21)40(37)38/h10-13,15-17,25,36H,6-9,14,18,35H2,1-5H3/t25-,40?/m0/s1
InChIKeyKLMIELNOBPUWED-VYKQZUBZSA-N
MW573.73 g/mol
LogP7.36
Rot. Bonds8

About 1-N-ethyl-6-methoxy-3-methyl-4-[(1S)-1-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propyl]benzene-1,2-diamine

1-N-ethyl-6-methoxy-3-methyl-4-[(1S)-1-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propyl]benzene-1,2-diamine (PubChem CID 166852553) has the molecular formula C31H38F3N3O2S and a molecular weight of 573.73 g/mol. Its IUPAC name is 1-N-ethyl-6-methoxy-3-methyl-4-[(1S)-1-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propyl]benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-ethyl-6-methoxy-3-methyl-4-[(1S)-1-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propyl]benzene-1,2-diamine
PubChem CID166852553
Molecular FormulaC31H38F3N3O2S
Molecular Weight573.73 g/mol
Exact Mass573.26
IUPAC Name1-N-ethyl-6-methoxy-3-methyl-4-[(1S)-1-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propyl]benzene-1,2-diamine
SMILESCCNc1c(OC)cc([C@@H](CC)c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3=O)c2)c(C)c1N
InChIInChI=1S/C31H38F3N3O2S/c1-6-25(26-17-27(39-5)30(36-7-2)29(35)20(26)4)22-11-10-19(3)23(15-22)18-37-14-8-9-21-12-13-24(31(32,33)34)16-28(21)40(37)38/h10-13,15-17,25,36H,6-9,14,18,35H2,1-5H3/t25-,40?/m0/s1
InChIKeyKLMIELNOBPUWED-VYKQZUBZSA-N
XLogP7.36
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-6-methoxy-3-methyl-4-[(1S)-1-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propyl]benzene-1,2-diamine?
The IUPAC name of 1-N-ethyl-6-methoxy-3-methyl-4-[(1S)-1-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propyl]benzene-1,2-diamine (CID 166852553) is 1-N-ethyl-6-methoxy-3-methyl-4-[(1S)-1-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propyl]benzene-1,2-diamine.
What is the SMILES notation for 1-N-ethyl-6-methoxy-3-methyl-4-[(1S)-1-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propyl]benzene-1,2-diamine?
The canonical SMILES for 1-N-ethyl-6-methoxy-3-methyl-4-[(1S)-1-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propyl]benzene-1,2-diamine is CCNc1c(OC)cc([C@@H](CC)c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3=O)c2)c(C)c1N.
What is the InChIKey of 1-N-ethyl-6-methoxy-3-methyl-4-[(1S)-1-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propyl]benzene-1,2-diamine?
The InChIKey is KLMIELNOBPUWED-VYKQZUBZSA-N. The full InChI is InChI=1S/C31H38F3N3O2S/c1-6-25(26-17-27(39-5)30(36-7-2)29(35)20(26)4)22-11-10-19(3)23(15-22)18-37-14-8-9-21-12-13-24(31(32,33)34)16-28(21)40(37)38/h10-13,15-17,25,36H,6-9,14,18,35H2,1-5H3/t25-,40?/m0/s1.
What are the key properties of 1-N-ethyl-6-methoxy-3-methyl-4-[(1S)-1-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propyl]benzene-1,2-diamine?
1-N-ethyl-6-methoxy-3-methyl-4-[(1S)-1-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propyl]benzene-1,2-diamine has a molecular weight of 573.73 g/mol, XLogP of 7.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-6-methoxy-3-methyl-4-[(1S)-1-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propyl]benzene-1,2-diamine is sourced from PubChem (CID 166852553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).