2-(4-tert-butylphenoxy)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-methylpropanamide

C29H34ClN3O3S — CID 17336216

IUPAC2-(4-tert-butylphenoxy)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-methylpropanamide
SMILESCC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1
InChIInChI=1S/C29H34ClN3O3S/c1-28(2,3)20-8-11-22(12-9-20)36-29(4,5)27(35)31-21-10-13-24(23(30)19-21)32-14-16-33(17-15-32)26(34)25-7-6-18-37-25/h6-13,18-19H,14-17H2,1-5H3,(H,31,35)
InChIKeyANVCPSKQCMIQDL-UHFFFAOYSA-N
MW540.13 g/mol
LogP6.46
Rot. Bonds6

About 2-(4-tert-butylphenoxy)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-methylpropanamide

2-(4-tert-butylphenoxy)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-methylpropanamide (PubChem CID 17336216) has the molecular formula C29H34ClN3O3S and a molecular weight of 540.13 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-methylpropanamide
PubChem CID17336216
Molecular FormulaC29H34ClN3O3S
Molecular Weight540.13 g/mol
Exact Mass539.20
IUPAC Name2-(4-tert-butylphenoxy)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-methylpropanamide
SMILESCC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1
InChIInChI=1S/C29H34ClN3O3S/c1-28(2,3)20-8-11-22(12-9-20)36-29(4,5)27(35)31-21-10-13-24(23(30)19-21)32-14-16-33(17-15-32)26(34)25-7-6-18-37-25/h6-13,18-19H,14-17H2,1-5H3,(H,31,35)
InChIKeyANVCPSKQCMIQDL-UHFFFAOYSA-N
XLogP6.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.13
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17116228
2-(4-bromophenoxy)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide
CID 17099124
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide
CID 4317842
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,5-dimethylbenzamide
CID 1295105
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(3,4-dimethylphenoxy)acetamide
CID 17118121
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-ethylphenoxy)acetamide
CID 2214575
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 3262820
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3450641
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]hexanamide
CID 5213764
2-(4-chlorophenyl)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 2994393
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide
CID 17116227
N-[2-(4-benzoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide
CID 17098456

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-methylpropanamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-methylpropanamide (CID 17336216) is 2-(4-tert-butylphenoxy)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-methylpropanamide is CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-methylpropanamide?
The InChIKey is ANVCPSKQCMIQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O3S/c1-28(2,3)20-8-11-22(12-9-20)36-29(4,5)27(35)31-21-10-13-24(23(30)19-21)32-14-16-33(17-15-32)26(34)25-7-6-18-37-25/h6-13,18-19H,14-17H2,1-5H3,(H,31,35).
What are the key properties of 2-(4-tert-butylphenoxy)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-methylpropanamide?
2-(4-tert-butylphenoxy)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-methylpropanamide has a molecular weight of 540.13 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 17336216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).