(3Z)-2-methyl-3-[(2Z)-penta-2,4-dienylidene]-N,4-dipropyl-1,5-benzothiazepine-7-carboxamide

C22H28N2OS — CID 143447005

IUPAC(3Z)-2-methyl-3-[(2Z)-penta-2,4-dienylidene]-N,4-dipropyl-1,5-benzothiazepine-7-carboxamide
SMILESC=C/C=C\C=C1\C(CCC)=Nc2cc(C(=O)NCCC)ccc2SC1C
InChIInChI=1S/C22H28N2OS/c1-5-8-9-11-18-16(4)26-21-13-12-17(22(25)23-14-7-3)15-20(21)24-19(18)10-6-2/h5,8-9,11-13,15-16H,1,6-7,10,14H2,2-4H3,(H,23,25)/b9-8-,18-11+
InChIKeyDXLJLVQSAGZMOA-YKWGYASXSA-N
MW368.55 g/mol
LogP5.86
Rot. Bonds7

About (3Z)-2-methyl-3-[(2Z)-penta-2,4-dienylidene]-N,4-dipropyl-1,5-benzothiazepine-7-carboxamide

(3Z)-2-methyl-3-[(2Z)-penta-2,4-dienylidene]-N,4-dipropyl-1,5-benzothiazepine-7-carboxamide (PubChem CID 143447005) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is (3Z)-2-methyl-3-[(2Z)-penta-2,4-dienylidene]-N,4-dipropyl-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name(3Z)-2-methyl-3-[(2Z)-penta-2,4-dienylidene]-N,4-dipropyl-1,5-benzothiazepine-7-carboxamide
PubChem CID143447005
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Name(3Z)-2-methyl-3-[(2Z)-penta-2,4-dienylidene]-N,4-dipropyl-1,5-benzothiazepine-7-carboxamide
SMILESC=C/C=C\C=C1\C(CCC)=Nc2cc(C(=O)NCCC)ccc2SC1C
InChIInChI=1S/C22H28N2OS/c1-5-8-9-11-18-16(4)26-21-13-12-17(22(25)23-14-7-3)15-20(21)24-19(18)10-6-2/h5,8-9,11-13,15-16H,1,6-7,10,14H2,2-4H3,(H,23,25)/b9-8-,18-11+
InChIKeyDXLJLVQSAGZMOA-YKWGYASXSA-N
XLogP5.86
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.55
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990541
ethane;ethene;N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817653
N-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434718
8-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20851272
8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434770
(2E,3Z)-4-ethyl-3-ethylidene-N-(3-methoxypropyl)-2-prop-2-enylidene-1,5-benzothiazepine-7-carboxamide
CID 169197405
N-benzyl-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20851269
N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990526
N-[2-[3-[(2R)-butan-2-yl]-4-ethoxyphenyl]ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 71055372
ethyl 4-[(8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate
CID 58871854
6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872124
N-butyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51155062

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-methyl-3-[(2Z)-penta-2,4-dienylidene]-N,4-dipropyl-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of (3Z)-2-methyl-3-[(2Z)-penta-2,4-dienylidene]-N,4-dipropyl-1,5-benzothiazepine-7-carboxamide (CID 143447005) is (3Z)-2-methyl-3-[(2Z)-penta-2,4-dienylidene]-N,4-dipropyl-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for (3Z)-2-methyl-3-[(2Z)-penta-2,4-dienylidene]-N,4-dipropyl-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for (3Z)-2-methyl-3-[(2Z)-penta-2,4-dienylidene]-N,4-dipropyl-1,5-benzothiazepine-7-carboxamide is C=C/C=C\C=C1\C(CCC)=Nc2cc(C(=O)NCCC)ccc2SC1C.
What is the InChIKey of (3Z)-2-methyl-3-[(2Z)-penta-2,4-dienylidene]-N,4-dipropyl-1,5-benzothiazepine-7-carboxamide?
The InChIKey is DXLJLVQSAGZMOA-YKWGYASXSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-5-8-9-11-18-16(4)26-21-13-12-17(22(25)23-14-7-3)15-20(21)24-19(18)10-6-2/h5,8-9,11-13,15-16H,1,6-7,10,14H2,2-4H3,(H,23,25)/b9-8-,18-11+.
What are the key properties of (3Z)-2-methyl-3-[(2Z)-penta-2,4-dienylidene]-N,4-dipropyl-1,5-benzothiazepine-7-carboxamide?
(3Z)-2-methyl-3-[(2Z)-penta-2,4-dienylidene]-N,4-dipropyl-1,5-benzothiazepine-7-carboxamide has a molecular weight of 368.55 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-methyl-3-[(2Z)-penta-2,4-dienylidene]-N,4-dipropyl-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 143447005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).