N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylimidazole-4-carboxamide

C18H18Cl2N6O2S — CID 25205331

IUPACN-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylimidazole-4-carboxamide
SMILESCN(Cc1csc(NC(=O)NCc2ccc(Cl)c(Cl)c2)n1)C(=O)c1cncn1C
InChIInChI=1S/C18H18Cl2N6O2S/c1-25(16(27)15-7-21-10-26(15)2)8-12-9-29-18(23-12)24-17(28)22-6-11-3-4-13(19)14(20)5-11/h3-5,7,9-10H,6,8H2,1-2H3,(H2,22,23,24,28)
InChIKeyPDYXRICGRUBDJP-UHFFFAOYSA-N
MW453.36 g/mol
LogP3.78
Rot. Bonds6

About N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylimidazole-4-carboxamide

N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylimidazole-4-carboxamide (PubChem CID 25205331) has the molecular formula C18H18Cl2N6O2S and a molecular weight of 453.36 g/mol. Its IUPAC name is N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylimidazole-4-carboxamide
PubChem CID25205331
Molecular FormulaC18H18Cl2N6O2S
Molecular Weight453.36 g/mol
Exact Mass452.06
IUPAC NameN-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylimidazole-4-carboxamide
SMILESCN(Cc1csc(NC(=O)NCc2ccc(Cl)c(Cl)c2)n1)C(=O)c1cncn1C
InChIInChI=1S/C18H18Cl2N6O2S/c1-25(16(27)15-7-21-10-26(15)2)8-12-9-29-18(23-12)24-17(28)22-6-11-3-4-13(19)14(20)5-11/h3-5,7,9-10H,6,8H2,1-2H3,(H2,22,23,24,28)
InChIKeyPDYXRICGRUBDJP-UHFFFAOYSA-N
XLogP3.78
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylimidazole-4-carboxamide?
The IUPAC name of N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylimidazole-4-carboxamide (CID 25205331) is N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylimidazole-4-carboxamide.
What is the SMILES notation for N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylimidazole-4-carboxamide?
The canonical SMILES for N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylimidazole-4-carboxamide is CN(Cc1csc(NC(=O)NCc2ccc(Cl)c(Cl)c2)n1)C(=O)c1cncn1C.
What is the InChIKey of N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylimidazole-4-carboxamide?
The InChIKey is PDYXRICGRUBDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N6O2S/c1-25(16(27)15-7-21-10-26(15)2)8-12-9-29-18(23-12)24-17(28)22-6-11-3-4-13(19)14(20)5-11/h3-5,7,9-10H,6,8H2,1-2H3,(H2,22,23,24,28).
What are the key properties of N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylimidazole-4-carboxamide?
N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylimidazole-4-carboxamide has a molecular weight of 453.36 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylimidazole-4-carboxamide is sourced from PubChem (CID 25205331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).