N-[6-[4-(4-chloro-2-methylphenoxy)butanoylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]thiophene-2-carboxamide

C24H25ClN4O3S — CID 159494030

IUPACN-[6-[4-(4-chloro-2-methylphenoxy)butanoylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]thiophene-2-carboxamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NC1CCc2nc(NC(=O)c3cccs3)ncc2C1
InChIInChI=1S/C24H25ClN4O3S/c1-15-12-17(25)6-9-20(15)32-10-2-5-22(30)27-18-7-8-19-16(13-18)14-26-24(28-19)29-23(31)21-4-3-11-33-21/h3-4,6,9,11-12,14,18H,2,5,7-8,10,13H2,1H3,(H,27,30)(H,26,28,29,31)
InChIKeyLYNZPCHLUXOFMR-UHFFFAOYSA-N
MW485.01 g/mol
LogP4.58
Rot. Bonds8

About N-[6-[4-(4-chloro-2-methylphenoxy)butanoylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]thiophene-2-carboxamide

N-[6-[4-(4-chloro-2-methylphenoxy)butanoylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]thiophene-2-carboxamide (PubChem CID 159494030) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is N-[6-[4-(4-chloro-2-methylphenoxy)butanoylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[6-[4-(4-chloro-2-methylphenoxy)butanoylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]thiophene-2-carboxamide
PubChem CID159494030
Molecular FormulaC24H25ClN4O3S
Molecular Weight485.01 g/mol
Exact Mass484.13
IUPAC NameN-[6-[4-(4-chloro-2-methylphenoxy)butanoylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]thiophene-2-carboxamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NC1CCc2nc(NC(=O)c3cccs3)ncc2C1
InChIInChI=1S/C24H25ClN4O3S/c1-15-12-17(25)6-9-20(15)32-10-2-5-22(30)27-18-7-8-19-16(13-18)14-26-24(28-19)29-23(31)21-4-3-11-33-21/h3-4,6,9,11-12,14,18H,2,5,7-8,10,13H2,1H3,(H,27,30)(H,26,28,29,31)
InChIKeyLYNZPCHLUXOFMR-UHFFFAOYSA-N
XLogP4.58
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.58
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

4-(4-chloro-2-methylphenoxy)-N-cycloheptylbutanamide
CID 4248767
ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate
CID 4077817
4-(2-methylphenoxy)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)butanamide
CID 86772130
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 7868590
N-[5-[[4-(4-chloro-2-methylphenoxy)butanoylamino]carbamoyl]thiophen-2-yl]acetamide
CID 154757997
3-(thiophene-2-carbonylamino)propyl 4-(2,4-dichlorophenoxy)butanoate
CID 84559146
ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4617337
3-(4-chloro-2-methylphenoxy)propanehydrazide
CID 63574293
4-(4-chloro-2-methylphenoxy)-N-(cyclohexylmethylideneamino)butanamide
CID 3397487
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 7868608
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 55449054
4-(4-chloro-2-methylphenoxy)-N-(5-fluoro-2-methylphenyl)butanamide
CID 18226308

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(4-chloro-2-methylphenoxy)butanoylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[6-[4-(4-chloro-2-methylphenoxy)butanoylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]thiophene-2-carboxamide (CID 159494030) is N-[6-[4-(4-chloro-2-methylphenoxy)butanoylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[6-[4-(4-chloro-2-methylphenoxy)butanoylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[6-[4-(4-chloro-2-methylphenoxy)butanoylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]thiophene-2-carboxamide is Cc1cc(Cl)ccc1OCCCC(=O)NC1CCc2nc(NC(=O)c3cccs3)ncc2C1.
What is the InChIKey of N-[6-[4-(4-chloro-2-methylphenoxy)butanoylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]thiophene-2-carboxamide?
The InChIKey is LYNZPCHLUXOFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3S/c1-15-12-17(25)6-9-20(15)32-10-2-5-22(30)27-18-7-8-19-16(13-18)14-26-24(28-19)29-23(31)21-4-3-11-33-21/h3-4,6,9,11-12,14,18H,2,5,7-8,10,13H2,1H3,(H,27,30)(H,26,28,29,31).
What are the key properties of N-[6-[4-(4-chloro-2-methylphenoxy)butanoylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]thiophene-2-carboxamide?
N-[6-[4-(4-chloro-2-methylphenoxy)butanoylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]thiophene-2-carboxamide has a molecular weight of 485.01 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(4-chloro-2-methylphenoxy)butanoylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 159494030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).