N-[3-[benzyl(methyl)amino]propyl]-6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C28H31N3OS — CID 4301347

IUPACN-[3-[benzyl(methyl)amino]propyl]-6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC=C1Nc2cc(C(=O)NCCCN(C)Cc3ccccc3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C28H31N3OS/c1-4-24-23-17-20(2)11-13-26(23)33-27-14-12-22(18-25(27)30-24)28(32)29-15-8-16-31(3)19-21-9-6-5-7-10-21/h4-7,9-14,17-18,30H,8,15-16,19H2,1-3H3,(H,29,32)
InChIKeyIYQOAOAMRKTPBL-UHFFFAOYSA-N
MW457.64 g/mol
LogP6.18
Rot. Bonds7

About N-[3-[benzyl(methyl)amino]propyl]-6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-[3-[benzyl(methyl)amino]propyl]-6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 4301347) has the molecular formula C28H31N3OS and a molecular weight of 457.64 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID4301347
Molecular FormulaC28H31N3OS
Molecular Weight457.64 g/mol
Exact Mass457.22
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC=C1Nc2cc(C(=O)NCCCN(C)Cc3ccccc3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C28H31N3OS/c1-4-24-23-17-20(2)11-13-26(23)33-27-14-12-22(18-25(27)30-24)28(32)29-15-8-16-31(3)19-21-9-6-5-7-10-21/h4-7,9-14,17-18,30H,8,15-16,19H2,1-3H3,(H,29,32)
InChIKeyIYQOAOAMRKTPBL-UHFFFAOYSA-N
XLogP6.18
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[benzyl(methyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41306034
4-N-[3-[benzyl(methyl)amino]propyl]benzene-1,4-dicarboxamide
CID 41306684
N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885161
3-amino-N-[3-[benzyl(methyl)amino]propyl]benzamide;dihydrochloride
CID 119835670
(2E)-N-[3-[benzyl(methyl)amino]propyl]-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296832
4-(2-aminoethyl)-N-[3-[benzyl(methyl)amino]propyl]benzamide
CID 113236698
N-[3-[3-[benzyl(methyl)amino]propylamino]-3-oxopropyl]benzamide
CID 41306011
N-[1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 46532478
N-[3-[[benzyl(methyl)carbamoyl]amino]propyl]-4-fluorobenzamide
CID 56787694
3-oxo-N-(3-phenylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 17394149
N-[3-[3-benzamidopropyl(methyl)amino]propyl]benzamide
CID 67474503
N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid
CID 53481939

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 4301347) is N-[3-[benzyl(methyl)amino]propyl]-6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is CC=C1Nc2cc(C(=O)NCCCN(C)Cc3ccccc3)ccc2Sc2ccc(C)cc21.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is IYQOAOAMRKTPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3OS/c1-4-24-23-17-20(2)11-13-26(23)33-27-14-12-22(18-25(27)30-24)28(32)29-15-8-16-31(3)19-21-9-6-5-7-10-21/h4-7,9-14,17-18,30H,8,15-16,19H2,1-3H3,(H,29,32).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
N-[3-[benzyl(methyl)amino]propyl]-6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 457.64 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 4301347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).