N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide

C23H23Cl2N5O3S — CID 118112559

IUPACN-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESCOc1cccnc1C(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1
InChIInChI=1S/C23H23Cl2N5O3S/c1-33-18-3-2-6-26-21(18)23(32)30-9-7-29(8-10-30)14-20-27-13-19(34-20)22(31)28-12-15-4-5-16(24)11-17(15)25/h2-6,11,13H,7-10,12,14H2,1H3,(H,28,31)
InChIKeyZVTZGRWLUQRTAJ-UHFFFAOYSA-N
MW520.44 g/mol
LogP3.74
Rot. Bonds7

About N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide

N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118112559) has the molecular formula C23H23Cl2N5O3S and a molecular weight of 520.44 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID118112559
Molecular FormulaC23H23Cl2N5O3S
Molecular Weight520.44 g/mol
Exact Mass519.09
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESCOc1cccnc1C(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1
InChIInChI=1S/C23H23Cl2N5O3S/c1-33-18-3-2-6-26-21(18)23(32)30-9-7-29(8-10-30)14-20-27-13-19(34-20)22(31)28-12-15-4-5-16(24)11-17(15)25/h2-6,11,13H,7-10,12,14H2,1H3,(H,28,31)
InChIKeyZVTZGRWLUQRTAJ-UHFFFAOYSA-N
XLogP3.74
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (CID 118112559) is N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is COc1cccnc1C(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is ZVTZGRWLUQRTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O3S/c1-33-18-3-2-6-26-21(18)23(32)30-9-7-29(8-10-30)14-20-27-13-19(34-20)22(31)28-12-15-4-5-16(24)11-17(15)25/h2-6,11,13H,7-10,12,14H2,1H3,(H,28,31).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 520.44 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118112559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).