N-[4-[[6-amino-2-(4-chlorophenyl)cyclohex-2-en-1-yl]methoxy]-3-chlorophenyl]sulfanyl-1,3-thiazol-4-amine

C22H21Cl2N3OS2 — CID 145406417

IUPACN-[4-[[6-amino-2-(4-chlorophenyl)cyclohex-2-en-1-yl]methoxy]-3-chlorophenyl]sulfanyl-1,3-thiazol-4-amine
SMILESNC1CCC=C(c2ccc(Cl)cc2)C1COc1ccc(SNc2cscn2)cc1Cl
InChIInChI=1S/C22H21Cl2N3OS2/c23-15-6-4-14(5-7-15)17-2-1-3-20(25)18(17)11-28-21-9-8-16(10-19(21)24)30-27-22-12-29-13-26-22/h2,4-10,12-13,18,20,27H,1,3,11,25H2
InChIKeyOOOVVMJGZPPWQI-UHFFFAOYSA-N
MW478.47 g/mol
LogP6.77
Rot. Bonds7

About N-[4-[[6-amino-2-(4-chlorophenyl)cyclohex-2-en-1-yl]methoxy]-3-chlorophenyl]sulfanyl-1,3-thiazol-4-amine

N-[4-[[6-amino-2-(4-chlorophenyl)cyclohex-2-en-1-yl]methoxy]-3-chlorophenyl]sulfanyl-1,3-thiazol-4-amine (PubChem CID 145406417) has the molecular formula C22H21Cl2N3OS2 and a molecular weight of 478.47 g/mol. Its IUPAC name is N-[4-[[6-amino-2-(4-chlorophenyl)cyclohex-2-en-1-yl]methoxy]-3-chlorophenyl]sulfanyl-1,3-thiazol-4-amine.

Molecular Properties

Compound NameN-[4-[[6-amino-2-(4-chlorophenyl)cyclohex-2-en-1-yl]methoxy]-3-chlorophenyl]sulfanyl-1,3-thiazol-4-amine
PubChem CID145406417
Molecular FormulaC22H21Cl2N3OS2
Molecular Weight478.47 g/mol
Exact Mass477.05
IUPAC NameN-[4-[[6-amino-2-(4-chlorophenyl)cyclohex-2-en-1-yl]methoxy]-3-chlorophenyl]sulfanyl-1,3-thiazol-4-amine
SMILESNC1CCC=C(c2ccc(Cl)cc2)C1COc1ccc(SNc2cscn2)cc1Cl
InChIInChI=1S/C22H21Cl2N3OS2/c23-15-6-4-14(5-7-15)17-2-1-3-20(25)18(17)11-28-21-9-8-16(10-19(21)24)30-27-22-12-29-13-26-22/h2,4-10,12-13,18,20,27H,1,3,11,25H2
InChIKeyOOOVVMJGZPPWQI-UHFFFAOYSA-N
XLogP6.77
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[[6-amino-2-(4-chlorophenyl)cyclohex-2-en-1-yl]methoxy]-3-chlorophenyl]sulfanyl-1,3-thiazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[6-amino-2-(3-chloro-4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide;N-[5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine
CID 145406454
4-[[6-amino-2-(3-chlorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406769
3-chloro-4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406385
4-[[6-amino-2-(4-chloro-3-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406475
2,5-difluoro-4-[[(1R,6R)-2-(4-fluorophenyl)-6-(methylamino)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406295
N-[5-chloro-2-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]sulfanyl-1,3-thiazol-4-amine
CID 134602275
5-chloro-2-fluoro-4-[1-[2-(4-fluorophenyl)cyclohex-2-en-1-yl]ethoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide
CID 145406650
5-chloro-4-[[2-(3,5-difluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406386
5-chloro-2-fluoro-4-[[2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide
CID 145406573
5-chloro-4-[[(1R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 145406580
5-chloro-N-(3-chloro-1,2,4-thiadiazol-5-yl)-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenesulfonamide
CID 145406690
5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methyl-methylamino]-N-(1,3-thiazol-4-yl)benzenesulfinamide
CID 145406495

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-amino-2-(4-chlorophenyl)cyclohex-2-en-1-yl]methoxy]-3-chlorophenyl]sulfanyl-1,3-thiazol-4-amine?
The IUPAC name of N-[4-[[6-amino-2-(4-chlorophenyl)cyclohex-2-en-1-yl]methoxy]-3-chlorophenyl]sulfanyl-1,3-thiazol-4-amine (CID 145406417) is N-[4-[[6-amino-2-(4-chlorophenyl)cyclohex-2-en-1-yl]methoxy]-3-chlorophenyl]sulfanyl-1,3-thiazol-4-amine.
What is the SMILES notation for N-[4-[[6-amino-2-(4-chlorophenyl)cyclohex-2-en-1-yl]methoxy]-3-chlorophenyl]sulfanyl-1,3-thiazol-4-amine?
The canonical SMILES for N-[4-[[6-amino-2-(4-chlorophenyl)cyclohex-2-en-1-yl]methoxy]-3-chlorophenyl]sulfanyl-1,3-thiazol-4-amine is NC1CCC=C(c2ccc(Cl)cc2)C1COc1ccc(SNc2cscn2)cc1Cl.
What is the InChIKey of N-[4-[[6-amino-2-(4-chlorophenyl)cyclohex-2-en-1-yl]methoxy]-3-chlorophenyl]sulfanyl-1,3-thiazol-4-amine?
The InChIKey is OOOVVMJGZPPWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3OS2/c23-15-6-4-14(5-7-15)17-2-1-3-20(25)18(17)11-28-21-9-8-16(10-19(21)24)30-27-22-12-29-13-26-22/h2,4-10,12-13,18,20,27H,1,3,11,25H2.
What are the key properties of N-[4-[[6-amino-2-(4-chlorophenyl)cyclohex-2-en-1-yl]methoxy]-3-chlorophenyl]sulfanyl-1,3-thiazol-4-amine?
N-[4-[[6-amino-2-(4-chlorophenyl)cyclohex-2-en-1-yl]methoxy]-3-chlorophenyl]sulfanyl-1,3-thiazol-4-amine has a molecular weight of 478.47 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-amino-2-(4-chlorophenyl)cyclohex-2-en-1-yl]methoxy]-3-chlorophenyl]sulfanyl-1,3-thiazol-4-amine is sourced from PubChem (CID 145406417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).