N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide

C22H21Cl2N5O3S — CID 58962961

IUPACN-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nsc(C)c2C(=O)N/C(N)=N/Cc2cc(Cl)c(NC(C)=O)c(Cl)c2)cc1
InChIInChI=1S/C22H21Cl2N5O3S/c1-11-18(19(29-33-11)14-4-6-15(32-3)7-5-14)21(31)28-22(25)26-10-13-8-16(23)20(17(24)9-13)27-12(2)30/h4-9H,10H2,1-3H3,(H,27,30)(H3,25,26,28,31)
InChIKeyLMPLDVJAORQVGC-UHFFFAOYSA-N
MW506.42 g/mol
LogP4.64
Rot. Bonds6

About N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide

N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide (PubChem CID 58962961) has the molecular formula C22H21Cl2N5O3S and a molecular weight of 506.42 g/mol. Its IUPAC name is N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
PubChem CID58962961
Molecular FormulaC22H21Cl2N5O3S
Molecular Weight506.42 g/mol
Exact Mass505.07
IUPAC NameN-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nsc(C)c2C(=O)N/C(N)=N/Cc2cc(Cl)c(NC(C)=O)c(Cl)c2)cc1
InChIInChI=1S/C22H21Cl2N5O3S/c1-11-18(19(29-33-11)14-4-6-15(32-3)7-5-14)21(31)28-22(25)26-10-13-8-16(23)20(17(24)9-13)27-12(2)30/h4-9H,10H2,1-3H3,(H,27,30)(H3,25,26,28,31)
InChIKeyLMPLDVJAORQVGC-UHFFFAOYSA-N
XLogP4.64
TPSA118.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.42
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide?
The IUPAC name of N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide (CID 58962961) is N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide.
What is the SMILES notation for N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide?
The canonical SMILES for N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide is COc1ccc(-c2nsc(C)c2C(=O)N/C(N)=N/Cc2cc(Cl)c(NC(C)=O)c(Cl)c2)cc1.
What is the InChIKey of N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide?
The InChIKey is LMPLDVJAORQVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O3S/c1-11-18(19(29-33-11)14-4-6-15(32-3)7-5-14)21(31)28-22(25)26-10-13-8-16(23)20(17(24)9-13)27-12(2)30/h4-9H,10H2,1-3H3,(H,27,30)(H3,25,26,28,31).
What are the key properties of N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide?
N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide has a molecular weight of 506.42 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 58962961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).