N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5-dimethyl-2-phenyltriazole-4-carboxamide

C23H21Cl2N7O2S — CID 25205328

IUPACN-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5-dimethyl-2-phenyltriazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)nc1C(=O)N(C)Cc1csc(NC(=O)NCc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C23H21Cl2N7O2S/c1-14-20(30-32(29-14)17-6-4-3-5-7-17)21(33)31(2)12-16-13-35-23(27-16)28-22(34)26-11-15-8-9-18(24)19(25)10-15/h3-10,13H,11-12H2,1-2H3,(H2,26,27,28,34)
InChIKeyDMFCWWONINLTPQ-UHFFFAOYSA-N
MW530.44 g/mol
LogP4.93
Rot. Bonds7

About N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5-dimethyl-2-phenyltriazole-4-carboxamide

N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5-dimethyl-2-phenyltriazole-4-carboxamide (PubChem CID 25205328) has the molecular formula C23H21Cl2N7O2S and a molecular weight of 530.44 g/mol. Its IUPAC name is N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5-dimethyl-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5-dimethyl-2-phenyltriazole-4-carboxamide
PubChem CID25205328
Molecular FormulaC23H21Cl2N7O2S
Molecular Weight530.44 g/mol
Exact Mass529.09
IUPAC NameN-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5-dimethyl-2-phenyltriazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)nc1C(=O)N(C)Cc1csc(NC(=O)NCc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C23H21Cl2N7O2S/c1-14-20(30-32(29-14)17-6-4-3-5-7-17)21(33)31(2)12-16-13-35-23(27-16)28-22(34)26-11-15-8-9-18(24)19(25)10-15/h3-10,13H,11-12H2,1-2H3,(H2,26,27,28,34)
InChIKeyDMFCWWONINLTPQ-UHFFFAOYSA-N
XLogP4.93
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.44
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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,5-dimethyl-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5-dimethyl-2-phenyltriazole-4-carboxamide (CID 25205328) is N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5-dimethyl-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5-dimethyl-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5-dimethyl-2-phenyltriazole-4-carboxamide is Cc1nn(-c2ccccc2)nc1C(=O)N(C)Cc1csc(NC(=O)NCc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5-dimethyl-2-phenyltriazole-4-carboxamide?
The InChIKey is DMFCWWONINLTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N7O2S/c1-14-20(30-32(29-14)17-6-4-3-5-7-17)21(33)31(2)12-16-13-35-23(27-16)28-22(34)26-11-15-8-9-18(24)19(25)10-15/h3-10,13H,11-12H2,1-2H3,(H2,26,27,28,34).
What are the key properties of N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5-dimethyl-2-phenyltriazole-4-carboxamide?
N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5-dimethyl-2-phenyltriazole-4-carboxamide has a molecular weight of 530.44 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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,5-dimethyl-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 25205328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).