N-[5-(5-chloro-3-pyridinyl)-3-[4-[1-(3-methoxyphenyl)-2-oxo-2-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-thiazol-3-ium-2-yl]-2-(3-methoxyphenyl)-2-phenylacetamide

C46H36ClN6O4S2+ — CID 168957900

IUPACN-[5-(5-chloro-3-pyridinyl)-3-[4-[1-(3-methoxyphenyl)-2-oxo-2-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-thiazol-3-ium-2-yl]-2-(3-methoxyphenyl)-2-phenylacetamide
SMILESCOc1cccc(C(C(=O)Nc2ncc(-c3cccnc3)s2)c2ccc(-[n+]3cc(-c4cncc(Cl)c4)sc3NC(=O)C(c3ccccc3)c3cccc(OC)c3)cc2)c1
InChIInChI=1S/C46H35ClN6O4S2/c1-56-37-14-6-11-31(22-37)41(29-9-4-3-5-10-29)44(55)52-46-53(28-40(59-46)34-21-35(47)26-49-25-34)36-18-16-30(17-19-36)42(32-12-7-15-38(23-32)57-2)43(54)51-45-50-27-39(58-45)33-13-8-20-48-24-33/h3-28,41-42H,1-2H3,(H,50,51,54)/p+1
InChIKeyDXNHTEFVYOMPLA-UHFFFAOYSA-O
MW836.42 g/mol
LogP9.82
Rot. Bonds13

About N-[5-(5-chloro-3-pyridinyl)-3-[4-[1-(3-methoxyphenyl)-2-oxo-2-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-thiazol-3-ium-2-yl]-2-(3-methoxyphenyl)-2-phenylacetamide

N-[5-(5-chloro-3-pyridinyl)-3-[4-[1-(3-methoxyphenyl)-2-oxo-2-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-thiazol-3-ium-2-yl]-2-(3-methoxyphenyl)-2-phenylacetamide (PubChem CID 168957900) has the molecular formula C46H36ClN6O4S2+ and a molecular weight of 836.42 g/mol. Its IUPAC name is N-[5-(5-chloro-3-pyridinyl)-3-[4-[1-(3-methoxyphenyl)-2-oxo-2-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-thiazol-3-ium-2-yl]-2-(3-methoxyphenyl)-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-(5-chloro-3-pyridinyl)-3-[4-[1-(3-methoxyphenyl)-2-oxo-2-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-thiazol-3-ium-2-yl]-2-(3-methoxyphenyl)-2-phenylacetamide
PubChem CID168957900
Molecular FormulaC46H36ClN6O4S2+
Molecular Weight836.42 g/mol
Exact Mass835.19
IUPAC NameN-[5-(5-chloro-3-pyridinyl)-3-[4-[1-(3-methoxyphenyl)-2-oxo-2-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-thiazol-3-ium-2-yl]-2-(3-methoxyphenyl)-2-phenylacetamide
SMILESCOc1cccc(C(C(=O)Nc2ncc(-c3cccnc3)s2)c2ccc(-[n+]3cc(-c4cncc(Cl)c4)sc3NC(=O)C(c3ccccc3)c3cccc(OC)c3)cc2)c1
InChIInChI=1S/C46H35ClN6O4S2/c1-56-37-14-6-11-31(22-37)41(29-9-4-3-5-10-29)44(55)52-46-53(28-40(59-46)34-21-35(47)26-49-25-34)36-18-16-30(17-19-36)42(32-12-7-15-38(23-32)57-2)43(54)51-45-50-27-39(58-45)33-13-8-20-48-24-33/h3-28,41-42H,1-2H3,(H,50,51,54)/p+1
InChIKeyDXNHTEFVYOMPLA-UHFFFAOYSA-O
XLogP9.82
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.42
LogP ≤ 59.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[5-(5-chloro-3-pyridinyl)-3-[4-[1-(3-methoxyphenyl)-2-oxo-2-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-thiazol-3-ium-2-yl]-2-(3-methoxyphenyl)-2-phenylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-chloro-3-pyridinyl)-3-[4-[1-(3-methoxyphenyl)-2-oxo-2-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-thiazol-3-ium-2-yl]-2-(3-methoxyphenyl)-2-phenylacetamide?
The IUPAC name of N-[5-(5-chloro-3-pyridinyl)-3-[4-[1-(3-methoxyphenyl)-2-oxo-2-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-thiazol-3-ium-2-yl]-2-(3-methoxyphenyl)-2-phenylacetamide (CID 168957900) is N-[5-(5-chloro-3-pyridinyl)-3-[4-[1-(3-methoxyphenyl)-2-oxo-2-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-thiazol-3-ium-2-yl]-2-(3-methoxyphenyl)-2-phenylacetamide.
What is the SMILES notation for N-[5-(5-chloro-3-pyridinyl)-3-[4-[1-(3-methoxyphenyl)-2-oxo-2-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-thiazol-3-ium-2-yl]-2-(3-methoxyphenyl)-2-phenylacetamide?
The canonical SMILES for N-[5-(5-chloro-3-pyridinyl)-3-[4-[1-(3-methoxyphenyl)-2-oxo-2-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-thiazol-3-ium-2-yl]-2-(3-methoxyphenyl)-2-phenylacetamide is COc1cccc(C(C(=O)Nc2ncc(-c3cccnc3)s2)c2ccc(-[n+]3cc(-c4cncc(Cl)c4)sc3NC(=O)C(c3ccccc3)c3cccc(OC)c3)cc2)c1.
What is the InChIKey of N-[5-(5-chloro-3-pyridinyl)-3-[4-[1-(3-methoxyphenyl)-2-oxo-2-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-thiazol-3-ium-2-yl]-2-(3-methoxyphenyl)-2-phenylacetamide?
The InChIKey is DXNHTEFVYOMPLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H35ClN6O4S2/c1-56-37-14-6-11-31(22-37)41(29-9-4-3-5-10-29)44(55)52-46-53(28-40(59-46)34-21-35(47)26-49-25-34)36-18-16-30(17-19-36)42(32-12-7-15-38(23-32)57-2)43(54)51-45-50-27-39(58-45)33-13-8-20-48-24-33/h3-28,41-42H,1-2H3,(H,50,51,54)/p+1.
What are the key properties of N-[5-(5-chloro-3-pyridinyl)-3-[4-[1-(3-methoxyphenyl)-2-oxo-2-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-thiazol-3-ium-2-yl]-2-(3-methoxyphenyl)-2-phenylacetamide?
N-[5-(5-chloro-3-pyridinyl)-3-[4-[1-(3-methoxyphenyl)-2-oxo-2-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-thiazol-3-ium-2-yl]-2-(3-methoxyphenyl)-2-phenylacetamide has a molecular weight of 836.42 g/mol, XLogP of 9.82, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-chloro-3-pyridinyl)-3-[4-[1-(3-methoxyphenyl)-2-oxo-2-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-thiazol-3-ium-2-yl]-2-(3-methoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 168957900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).