buta-1,3-dien-2-amine;(E)-2-chlorobut-2-ene;2-chloro-N-(4-chloro-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide

C35H37Cl3N4OS — CID 144621867

IUPACbuta-1,3-dien-2-amine;(E)-2-chlorobut-2-ene;2-chloro-N-(4-chloro-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide
SMILESC/C=C(\C)Cl.C=CC(=C)N.O=C(Nc1ccc(Cl)c(-c2ccc3ccccc3n2)c1)c1ccc(N2CCCCCS2)cc1Cl
InChIInChI=1S/C27H23Cl2N3OS.C4H7Cl.C4H7N/c28-23-12-9-19(16-22(23)26-13-8-18-6-2-3-7-25(18)31-26)30-27(33)21-11-10-20(17-24(21)29)32-14-4-1-5-15-34-32;2*1-3-4(2)5/h2-3,6-13,16-17H,1,4-5,14-15H2,(H,30,33);3H,1-2H3;3H,1-2,5H2/b;4-3+;
InChIKeyIVLCMXQBZFGUHD-ITDJAWRYSA-N
MW668.13 g/mol
LogP10.89
Rot. Bonds5

About buta-1,3-dien-2-amine;(E)-2-chlorobut-2-ene;2-chloro-N-(4-chloro-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide

buta-1,3-dien-2-amine;(E)-2-chlorobut-2-ene;2-chloro-N-(4-chloro-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide (PubChem CID 144621867) has the molecular formula C35H37Cl3N4OS and a molecular weight of 668.13 g/mol. Its IUPAC name is buta-1,3-dien-2-amine;(E)-2-chlorobut-2-ene;2-chloro-N-(4-chloro-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide.

Molecular Properties

Compound Namebuta-1,3-dien-2-amine;(E)-2-chlorobut-2-ene;2-chloro-N-(4-chloro-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide
PubChem CID144621867
Molecular FormulaC35H37Cl3N4OS
Molecular Weight668.13 g/mol
Exact Mass666.18
IUPAC Namebuta-1,3-dien-2-amine;(E)-2-chlorobut-2-ene;2-chloro-N-(4-chloro-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide
SMILESC/C=C(\C)Cl.C=CC(=C)N.O=C(Nc1ccc(Cl)c(-c2ccc3ccccc3n2)c1)c1ccc(N2CCCCCS2)cc1Cl
InChIInChI=1S/C27H23Cl2N3OS.C4H7Cl.C4H7N/c28-23-12-9-19(16-22(23)26-13-8-18-6-2-3-7-25(18)31-26)30-27(33)21-11-10-20(17-24(21)29)32-14-4-1-5-15-34-32;2*1-3-4(2)5/h2-3,6-13,16-17H,1,4-5,14-15H2,(H,30,33);3H,1-2H3;3H,1-2,5H2/b;4-3+;
InChIKeyIVLCMXQBZFGUHD-ITDJAWRYSA-N
XLogP10.89
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.13
LogP ≤ 510.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide
CID 144621279
N-(4-chloro-3-quinazolin-2-ylphenyl)-2-fluoro-4-(thiazepan-2-yl)benzamide;ethane;pentane
CID 144621532
2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide
CID 144621680
2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane
CID 144621648
2-chloro-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
CID 144621463
2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
CID 90023188
2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide
CID 144621410
N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
CID 144621649
2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide
CID 118463035
2-chloro-N-[3-chloro-5-(dimethylamino)phenyl]-5-(1,2-thiazolidin-2-yl)benzamide
CID 146668427
N-[(E)-but-2-en-2-yl]propan-1-imine;ethane;N-quinolin-7-yl-4-(thiazinan-2-yl)benzamide
CID 144621888
butane;N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(thiazinan-2-yl)benzenesulfinamide
CID 144621193

Frequently Asked Questions

What is the IUPAC name of buta-1,3-dien-2-amine;(E)-2-chlorobut-2-ene;2-chloro-N-(4-chloro-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide?
The IUPAC name of buta-1,3-dien-2-amine;(E)-2-chlorobut-2-ene;2-chloro-N-(4-chloro-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide (CID 144621867) is buta-1,3-dien-2-amine;(E)-2-chlorobut-2-ene;2-chloro-N-(4-chloro-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide.
What is the SMILES notation for buta-1,3-dien-2-amine;(E)-2-chlorobut-2-ene;2-chloro-N-(4-chloro-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide?
The canonical SMILES for buta-1,3-dien-2-amine;(E)-2-chlorobut-2-ene;2-chloro-N-(4-chloro-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide is C/C=C(\C)Cl.C=CC(=C)N.O=C(Nc1ccc(Cl)c(-c2ccc3ccccc3n2)c1)c1ccc(N2CCCCCS2)cc1Cl.
What is the InChIKey of buta-1,3-dien-2-amine;(E)-2-chlorobut-2-ene;2-chloro-N-(4-chloro-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide?
The InChIKey is IVLCMXQBZFGUHD-ITDJAWRYSA-N. The full InChI is InChI=1S/C27H23Cl2N3OS.C4H7Cl.C4H7N/c28-23-12-9-19(16-22(23)26-13-8-18-6-2-3-7-25(18)31-26)30-27(33)21-11-10-20(17-24(21)29)32-14-4-1-5-15-34-32;2*1-3-4(2)5/h2-3,6-13,16-17H,1,4-5,14-15H2,(H,30,33);3H,1-2H3;3H,1-2,5H2/b;4-3+;.
What are the key properties of buta-1,3-dien-2-amine;(E)-2-chlorobut-2-ene;2-chloro-N-(4-chloro-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide?
buta-1,3-dien-2-amine;(E)-2-chlorobut-2-ene;2-chloro-N-(4-chloro-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide has a molecular weight of 668.13 g/mol, XLogP of 10.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-dien-2-amine;(E)-2-chlorobut-2-ene;2-chloro-N-(4-chloro-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide is sourced from PubChem (CID 144621867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).