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

C21H27Cl2N5O2S — CID 118112576

IUPACN-[(2,4-dichlorophenyl)methyl]-2-[[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESCN(C)CCC(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1
InChIInChI=1S/C21H27Cl2N5O2S/c1-26(2)6-5-20(29)28-9-7-27(8-10-28)14-19-24-13-18(31-19)21(30)25-12-15-3-4-16(22)11-17(15)23/h3-4,11,13H,5-10,12,14H2,1-2H3,(H,25,30)
InChIKeyAMHUBRQJHHMCON-UHFFFAOYSA-N
MW484.45 g/mol
LogP2.98
Rot. Bonds8

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

N-[(2,4-dichlorophenyl)methyl]-2-[[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118112576) has the molecular formula C21H27Cl2N5O2S and a molecular weight of 484.45 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-[[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-2-[[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID118112576
Molecular FormulaC21H27Cl2N5O2S
Molecular Weight484.45 g/mol
Exact Mass483.13
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-2-[[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESCN(C)CCC(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1
InChIInChI=1S/C21H27Cl2N5O2S/c1-26(2)6-5-20(29)28-9-7-27(8-10-28)14-19-24-13-18(31-19)21(30)25-12-15-3-4-16(22)11-17(15)23/h3-4,11,13H,5-10,12,14H2,1-2H3,(H,25,30)
InChIKeyAMHUBRQJHHMCON-UHFFFAOYSA-N
XLogP2.98
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (CID 118112576) is N-[(2,4-dichlorophenyl)methyl]-2-[[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-2-[[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-[[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is CN(C)CCC(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-2-[[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is AMHUBRQJHHMCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N5O2S/c1-26(2)6-5-20(29)28-9-7-27(8-10-28)14-19-24-13-18(31-19)21(30)25-12-15-3-4-16(22)11-17(15)23/h3-4,11,13H,5-10,12,14H2,1-2H3,(H,25,30).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-2-[[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-2-[[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 484.45 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-2-[[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118112576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).