N-[2-(2,4-dichlorophenyl)ethyl]-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide

C28H27Cl2FN4O2S — CID 3993765

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCCCN(Cc1cccn1Cc1nc(C(=O)NCCc2ccc(Cl)cc2Cl)cs1)C(=O)c1ccccc1F
InChIInChI=1S/C28H27Cl2FN4O2S/c1-2-13-35(28(37)22-7-3-4-8-24(22)31)16-21-6-5-14-34(21)17-26-33-25(18-38-26)27(36)32-12-11-19-9-10-20(29)15-23(19)30/h3-10,14-15,18H,2,11-13,16-17H2,1H3,(H,32,36)
InChIKeyMWQHWOPIXKNBSE-UHFFFAOYSA-N
MW573.52 g/mol
LogP6.46
Rot. Bonds11

About N-[2-(2,4-dichlorophenyl)ethyl]-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide

N-[2-(2,4-dichlorophenyl)ethyl]-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 3993765) has the molecular formula C28H27Cl2FN4O2S and a molecular weight of 573.52 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID3993765
Molecular FormulaC28H27Cl2FN4O2S
Molecular Weight573.52 g/mol
Exact Mass572.12
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCCCN(Cc1cccn1Cc1nc(C(=O)NCCc2ccc(Cl)cc2Cl)cs1)C(=O)c1ccccc1F
InChIInChI=1S/C28H27Cl2FN4O2S/c1-2-13-35(28(37)22-7-3-4-8-24(22)31)16-21-6-5-14-34(21)17-26-33-25(18-38-26)27(36)32-12-11-19-9-10-20(29)15-23(19)30/h3-10,14-15,18H,2,11-13,16-17H2,1H3,(H,32,36)
InChIKeyMWQHWOPIXKNBSE-UHFFFAOYSA-N
XLogP6.46
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.52
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 42788432
N-(3,4-dimethylphenyl)-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 42788440
2-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 42788487
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 7264844
N-(1,2-diphenylethyl)-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 5023867
N-(2-fluorophenyl)-2-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 42788403
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 42788462
2-chloro-N-[[1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
CID 4234180
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide
CID 7330667
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 42788470
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide
CID 42788464
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 42788460

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide (CID 3993765) is N-[2-(2,4-dichlorophenyl)ethyl]-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide is CCCN(Cc1cccn1Cc1nc(C(=O)NCCc2ccc(Cl)cc2Cl)cs1)C(=O)c1ccccc1F.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is MWQHWOPIXKNBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2FN4O2S/c1-2-13-35(28(37)22-7-3-4-8-24(22)31)16-21-6-5-14-34(21)17-26-33-25(18-38-26)27(36)32-12-11-19-9-10-20(29)15-23(19)30/h3-10,14-15,18H,2,11-13,16-17H2,1H3,(H,32,36).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide?
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 573.52 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3993765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).