2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

C18H22ClN3O3S — CID 4536187

IUPAC2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)Nc1nc(C)c(C(=O)N(C)C)s1
InChIInChI=1S/C18H22ClN3O3S/c1-11-10-13(19)7-8-14(11)25-9-5-6-15(23)21-18-20-12(2)16(26-18)17(24)22(3)4/h7-8,10H,5-6,9H2,1-4H3,(H,20,21,23)
InChIKeyNPTGRWLRNSOWOX-UHFFFAOYSA-N
MW395.91 g/mol
LogP3.91
Rot. Bonds7

About 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (PubChem CID 4536187) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
PubChem CID4536187
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)Nc1nc(C)c(C(=O)N(C)C)s1
InChIInChI=1S/C18H22ClN3O3S/c1-11-10-13(19)7-8-14(11)25-9-5-6-15(23)21-18-20-12(2)16(26-18)17(24)22(3)4/h7-8,10H,5-6,9H2,1-4H3,(H,20,21,23)
InChIKeyNPTGRWLRNSOWOX-UHFFFAOYSA-N
XLogP3.91
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2163918
2-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 17302634
5-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid
CID 110442604
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-(4-chloro-2-methylphenoxy)butanamide
CID 3567605
4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
CID 5198436
N-(4-bromophenyl)-4-(4-chloro-2-methylphenoxy)butanamide
CID 4174963
3-(4-chloro-2-methylphenoxy)propanehydrazide
CID 63574293
methyl 2-[3-(4-chlorophenoxy)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108802948
4-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]butanamide
CID 2094963
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-4-(4-chloro-2-methylphenoxy)butanamide
CID 24570808
4-(4-chloro-2-methylphenoxy)-N-(5-fluoro-2-methylphenyl)butanamide
CID 18226308
4-(4-chloro-2-methylphenoxy)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)butanamide
CID 3981746

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (CID 4536187) is 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is Cc1cc(Cl)ccc1OCCCC(=O)Nc1nc(C)c(C(=O)N(C)C)s1.
What is the InChIKey of 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is NPTGRWLRNSOWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-11-10-13(19)7-8-14(11)25-9-5-6-15(23)21-18-20-12(2)16(26-18)17(24)22(3)4/h7-8,10H,5-6,9H2,1-4H3,(H,20,21,23).
What are the key properties of 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 395.91 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 4536187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).