N'-[6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-methyl-3H-quinolin-4-yl]propane-1,3-diamine

C25H32N4O2S — CID 123573901

IUPACN'-[6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-methyl-3H-quinolin-4-yl]propane-1,3-diamine
SMILESCC1(NCCCN)CC(N2CCS(=O)(=O)c3ccccc3C2)=Nc2ccc(C3CC3)cc21
InChIInChI=1S/C25H32N4O2S/c1-25(27-12-4-11-26)16-24(28-22-10-9-19(15-21(22)25)18-7-8-18)29-13-14-32(30,31)23-6-3-2-5-20(23)17-29/h2-3,5-6,9-10,15,18,27H,4,7-8,11-14,16-17,26H2,1H3
InChIKeyOSOCAAJSGPZNGX-UHFFFAOYSA-N
MW452.62 g/mol
LogP3.44
Rot. Bonds5

About N'-[6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-methyl-3H-quinolin-4-yl]propane-1,3-diamine

N'-[6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-methyl-3H-quinolin-4-yl]propane-1,3-diamine (PubChem CID 123573901) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is N'-[6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-methyl-3H-quinolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-methyl-3H-quinolin-4-yl]propane-1,3-diamine
PubChem CID123573901
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC NameN'-[6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-methyl-3H-quinolin-4-yl]propane-1,3-diamine
SMILESCC1(NCCCN)CC(N2CCS(=O)(=O)c3ccccc3C2)=Nc2ccc(C3CC3)cc21
InChIInChI=1S/C25H32N4O2S/c1-25(27-12-4-11-26)16-24(28-22-10-9-19(15-21(22)25)18-7-8-18)29-13-14-32(30,31)23-6-3-2-5-20(23)17-29/h2-3,5-6,9-10,15,18,27H,4,7-8,11-14,16-17,26H2,1H3
InChIKeyOSOCAAJSGPZNGX-UHFFFAOYSA-N
XLogP3.44
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-methyl-3H-quinolin-4-yl]propane-1,3-diamine with MolForge

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Launch Full Analysis

Related Compounds

2-{[(1E)-1-(1,1-Dioxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)ethylidene]amino}-5-methylbenzonitrile
CID 86691394
4-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-3H-quinoline-4,6-diamine
CID 89713300
N'-[(2R)-6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-1,2-dihydroquinolin-4-yl]propane-1,3-diamine
CID 118370281
N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-6-methyl-3,4,5,6-tetrahydroquinolin-4-amine
CID 123220430
N'-[1-[2-amino-5-[(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)methyl]phenyl]prop-2-enyl]-N,N-dimethylethanimidamide
CID 123269346
2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-6-methyl-3,4-dihydroquinoline-4-sulfonyl chloride
CID 144525279
ethane;ethene;N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide;propane
CID 156649626
N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide
CID 156649627

Frequently Asked Questions

What is the IUPAC name of N'-[6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-methyl-3H-quinolin-4-yl]propane-1,3-diamine?
The IUPAC name of N'-[6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-methyl-3H-quinolin-4-yl]propane-1,3-diamine (CID 123573901) is N'-[6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-methyl-3H-quinolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-methyl-3H-quinolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N'-[6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-methyl-3H-quinolin-4-yl]propane-1,3-diamine is CC1(NCCCN)CC(N2CCS(=O)(=O)c3ccccc3C2)=Nc2ccc(C3CC3)cc21.
What is the InChIKey of N'-[6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-methyl-3H-quinolin-4-yl]propane-1,3-diamine?
The InChIKey is OSOCAAJSGPZNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-25(27-12-4-11-26)16-24(28-22-10-9-19(15-21(22)25)18-7-8-18)29-13-14-32(30,31)23-6-3-2-5-20(23)17-29/h2-3,5-6,9-10,15,18,27H,4,7-8,11-14,16-17,26H2,1H3.
What are the key properties of N'-[6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-methyl-3H-quinolin-4-yl]propane-1,3-diamine?
N'-[6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-methyl-3H-quinolin-4-yl]propane-1,3-diamine has a molecular weight of 452.62 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-4-methyl-3H-quinolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 123573901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).