2-[[4-chlorobutanoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide

C17H28ClN3O2S — CID 4600664

IUPAC2-[[4-chlorobutanoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CNC(=O)c1csc(CN(CC(C)C)C(=O)CCCCl)n1
InChIInChI=1S/C17H28ClN3O2S/c1-12(2)8-19-17(23)14-11-24-15(20-14)10-21(9-13(3)4)16(22)6-5-7-18/h11-13H,5-10H2,1-4H3,(H,19,23)
InChIKeyRLOPUTIHQDHIEM-UHFFFAOYSA-N
MW373.95 g/mol
LogP3.53
Rot. Bonds10

About 2-[[4-chlorobutanoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide

2-[[4-chlorobutanoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide (PubChem CID 4600664) has the molecular formula C17H28ClN3O2S and a molecular weight of 373.95 g/mol. Its IUPAC name is 2-[[4-chlorobutanoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-chlorobutanoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
PubChem CID4600664
Molecular FormulaC17H28ClN3O2S
Molecular Weight373.95 g/mol
Exact Mass373.16
IUPAC Name2-[[4-chlorobutanoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CNC(=O)c1csc(CN(CC(C)C)C(=O)CCCCl)n1
InChIInChI=1S/C17H28ClN3O2S/c1-12(2)8-19-17(23)14-11-24-15(20-14)10-21(9-13(3)4)16(22)6-5-7-18/h11-13H,5-10H2,1-4H3,(H,19,23)
InChIKeyRLOPUTIHQDHIEM-UHFFFAOYSA-N
XLogP3.53
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.95
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3,5-dichlorobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1195970
2-[[benzoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1195929
2-[[cyclobutanecarbonyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1195959
2-[[(4-methyl-3-nitrobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1195958
N-(2-methylpropyl)-2-[[2-methylpropyl(pentanoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 5015669
2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 3342044
N-butyl-2-[[butyl(decanoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 5023262
2-[[decanoyl(propyl)amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 4660175
2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1032326
methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3888215
2-[[butanoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 4677141
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1199441

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chlorobutanoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[4-chlorobutanoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide (CID 4600664) is 2-[[4-chlorobutanoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[4-chlorobutanoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[4-chlorobutanoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide is CC(C)CNC(=O)c1csc(CN(CC(C)C)C(=O)CCCCl)n1.
What is the InChIKey of 2-[[4-chlorobutanoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The InChIKey is RLOPUTIHQDHIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3O2S/c1-12(2)8-19-17(23)14-11-24-15(20-14)10-21(9-13(3)4)16(22)6-5-7-18/h11-13H,5-10H2,1-4H3,(H,19,23).
What are the key properties of 2-[[4-chlorobutanoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
2-[[4-chlorobutanoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 373.95 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chlorobutanoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4600664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).