2-[[(3,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide

C20H26Cl2N4O4S — CID 5126664

IUPAC2-[[(3,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
SMILESCOCCCNC(=O)c1csc(CN(CCCOC)C(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C20H26Cl2N4O4S/c1-29-9-3-7-23-19(27)17-13-31-18(25-17)12-26(8-4-10-30-2)20(28)24-14-5-6-15(21)16(22)11-14/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyLEYKSRVZVJPVPZ-UHFFFAOYSA-N
MW489.43 g/mol
LogP4.29
Rot. Bonds12

About 2-[[(3,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide

2-[[(3,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide (PubChem CID 5126664) has the molecular formula C20H26Cl2N4O4S and a molecular weight of 489.43 g/mol. Its IUPAC name is 2-[[(3,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(3,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
PubChem CID5126664
Molecular FormulaC20H26Cl2N4O4S
Molecular Weight489.43 g/mol
Exact Mass488.11
IUPAC Name2-[[(3,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
SMILESCOCCCNC(=O)c1csc(CN(CCCOC)C(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C20H26Cl2N4O4S/c1-29-9-3-7-23-19(27)17-13-31-18(25-17)12-26(8-4-10-30-2)20(28)24-14-5-6-15(21)16(22)11-14/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyLEYKSRVZVJPVPZ-UHFFFAOYSA-N
XLogP4.29
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.43
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 5219781
2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 4263175
methyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4995261
2-[[benzoyl(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 3277643
3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-1-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]urea
CID 42769540
2-[[(2-chloro-2-phenylacetyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 4637822
N-(3-methoxypropyl)-2-[[3-methoxypropyl-(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 4991608
N-butyl-2-[[butyl-[(4-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4001180
2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 3342044
methyl 2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3920263
N-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 5233943
N-(2-cyanoethyl)-2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 5125401

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(3,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide (CID 5126664) is 2-[[(3,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(3,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(3,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide is COCCCNC(=O)c1csc(CN(CCCOC)C(=O)Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-[[(3,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide?
The InChIKey is LEYKSRVZVJPVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N4O4S/c1-29-9-3-7-23-19(27)17-13-31-18(25-17)12-26(8-4-10-30-2)20(28)24-14-5-6-15(21)16(22)11-14/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 2-[[(3,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide?
2-[[(3,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 489.43 g/mol, XLogP of 4.29, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5126664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).