2-(6-chloro-1,3-benzodioxol-5-yl)-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2,2-diphenyl-N-(5-pyridin-4-ylthiophen-3-yl)acetamide;2-[3-(3-hydroxypropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;3-phenyl-N-(5-pyrimidin-4-ylthiophen-3-yl)propanamide

C76H64ClN11O8S4 — CID 158359357

IUPAC2-(6-chloro-1,3-benzodioxol-5-yl)-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2,2-diphenyl-N-(5-pyridin-4-ylthiophen-3-yl)acetamide;2-[3-(3-hydroxypropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;3-phenyl-N-(5-pyrimidin-4-ylthiophen-3-yl)propanamide
SMILESO=C(CCc1ccccc1)Nc1csc(-c2ccncn2)c1.O=C(Cc1cc2c(cc1Cl)OCO2)Nc1csc(-c2ccncn2)c1.O=C(Cc1cccc(OCCCO)c1)Nc1csc(-c2ccncn2)c1.O=C(Nc1csc(-c2ccncc2)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18N2OS.C19H19N3O3S.C17H12ClN3O3S.C17H15N3OS/c26-23(25-20-15-21(27-16-20)17-11-13-24-14-12-17)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19;23-7-2-8-25-16-4-1-3-14(9-16)10-19(24)22-15-11-18(26-12-15)17-5-6-20-13-21-17;18-12-6-15-14(23-9-24-15)3-10(12)4-17(22)21-11-5-16(25-7-11)13-1-2-19-8-20-13;21-17(7-6-13-4-2-1-3-5-13)20-14-10-16(22-11-14)15-8-9-18-12-19-15/h1-16,22H,(H,25,26);1,3-6,9,11-13,23H,2,7-8,10H2,(H,22,24);1-3,5-8H,4,9H2,(H,21,22);1-5,8-12H,6-7H2,(H,20,21)
InChIKeyGTGWPUFTLJUQKX-UHFFFAOYSA-N
MW1423.14 g/mol
LogP16.27
Rot. Bonds22

About 2-(6-chloro-1,3-benzodioxol-5-yl)-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2,2-diphenyl-N-(5-pyridin-4-ylthiophen-3-yl)acetamide;2-[3-(3-hydroxypropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;3-phenyl-N-(5-pyrimidin-4-ylthiophen-3-yl)propanamide

2-(6-chloro-1,3-benzodioxol-5-yl)-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2,2-diphenyl-N-(5-pyridin-4-ylthiophen-3-yl)acetamide;2-[3-(3-hydroxypropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;3-phenyl-N-(5-pyrimidin-4-ylthiophen-3-yl)propanamide (PubChem CID 158359357) has the molecular formula C76H64ClN11O8S4 and a molecular weight of 1423.14 g/mol. Its IUPAC name is 2-(6-chloro-1,3-benzodioxol-5-yl)-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2,2-diphenyl-N-(5-pyridin-4-ylthiophen-3-yl)acetamide;2-[3-(3-hydroxypropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;3-phenyl-N-(5-pyrimidin-4-ylthiophen-3-yl)propanamide.

Molecular Properties

Compound Name2-(6-chloro-1,3-benzodioxol-5-yl)-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2,2-diphenyl-N-(5-pyridin-4-ylthiophen-3-yl)acetamide;2-[3-(3-hydroxypropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;3-phenyl-N-(5-pyrimidin-4-ylthiophen-3-yl)propanamide
PubChem CID158359357
Molecular FormulaC76H64ClN11O8S4
Molecular Weight1423.14 g/mol
Exact Mass1421.35
IUPAC Name2-(6-chloro-1,3-benzodioxol-5-yl)-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2,2-diphenyl-N-(5-pyridin-4-ylthiophen-3-yl)acetamide;2-[3-(3-hydroxypropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;3-phenyl-N-(5-pyrimidin-4-ylthiophen-3-yl)propanamide
SMILESO=C(CCc1ccccc1)Nc1csc(-c2ccncn2)c1.O=C(Cc1cc2c(cc1Cl)OCO2)Nc1csc(-c2ccncn2)c1.O=C(Cc1cccc(OCCCO)c1)Nc1csc(-c2ccncn2)c1.O=C(Nc1csc(-c2ccncc2)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18N2OS.C19H19N3O3S.C17H12ClN3O3S.C17H15N3OS/c26-23(25-20-15-21(27-16-20)17-11-13-24-14-12-17)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19;23-7-2-8-25-16-4-1-3-14(9-16)10-19(24)22-15-11-18(26-12-15)17-5-6-20-13-21-17;18-12-6-15-14(23-9-24-15)3-10(12)4-17(22)21-11-5-16(25-7-11)13-1-2-19-8-20-13;21-17(7-6-13-4-2-1-3-5-13)20-14-10-16(22-11-14)15-8-9-18-12-19-15/h1-16,22H,(H,25,26);1,3-6,9,11-13,23H,2,7-8,10H2,(H,22,24);1-3,5-8H,4,9H2,(H,21,22);1-5,8-12H,6-7H2,(H,20,21)
InChIKeyGTGWPUFTLJUQKX-UHFFFAOYSA-N
XLogP16.27
TPSA254.55 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.14
LogP ≤ 516.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-(6-chloro-1,3-benzodioxol-5-yl)-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2,2-diphenyl-N-(5-pyridin-4-ylthiophen-3-yl)acetamide;2-[3-(3-hydroxypropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;3-phenyl-N-(5-pyrimidin-4-ylthiophen-3-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1,3-benzodioxol-5-yl)-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2,2-diphenyl-N-(5-pyridin-4-ylthiophen-3-yl)acetamide;2-[3-(3-hydroxypropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;3-phenyl-N-(5-pyrimidin-4-ylthiophen-3-yl)propanamide?
The IUPAC name of 2-(6-chloro-1,3-benzodioxol-5-yl)-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2,2-diphenyl-N-(5-pyridin-4-ylthiophen-3-yl)acetamide;2-[3-(3-hydroxypropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;3-phenyl-N-(5-pyrimidin-4-ylthiophen-3-yl)propanamide (CID 158359357) is 2-(6-chloro-1,3-benzodioxol-5-yl)-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2,2-diphenyl-N-(5-pyridin-4-ylthiophen-3-yl)acetamide;2-[3-(3-hydroxypropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;3-phenyl-N-(5-pyrimidin-4-ylthiophen-3-yl)propanamide.
What is the SMILES notation for 2-(6-chloro-1,3-benzodioxol-5-yl)-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2,2-diphenyl-N-(5-pyridin-4-ylthiophen-3-yl)acetamide;2-[3-(3-hydroxypropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;3-phenyl-N-(5-pyrimidin-4-ylthiophen-3-yl)propanamide?
The canonical SMILES for 2-(6-chloro-1,3-benzodioxol-5-yl)-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2,2-diphenyl-N-(5-pyridin-4-ylthiophen-3-yl)acetamide;2-[3-(3-hydroxypropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;3-phenyl-N-(5-pyrimidin-4-ylthiophen-3-yl)propanamide is O=C(CCc1ccccc1)Nc1csc(-c2ccncn2)c1.O=C(Cc1cc2c(cc1Cl)OCO2)Nc1csc(-c2ccncn2)c1.O=C(Cc1cccc(OCCCO)c1)Nc1csc(-c2ccncn2)c1.O=C(Nc1csc(-c2ccncc2)c1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(6-chloro-1,3-benzodioxol-5-yl)-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2,2-diphenyl-N-(5-pyridin-4-ylthiophen-3-yl)acetamide;2-[3-(3-hydroxypropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;3-phenyl-N-(5-pyrimidin-4-ylthiophen-3-yl)propanamide?
The InChIKey is GTGWPUFTLJUQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2OS.C19H19N3O3S.C17H12ClN3O3S.C17H15N3OS/c26-23(25-20-15-21(27-16-20)17-11-13-24-14-12-17)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19;23-7-2-8-25-16-4-1-3-14(9-16)10-19(24)22-15-11-18(26-12-15)17-5-6-20-13-21-17;18-12-6-15-14(23-9-24-15)3-10(12)4-17(22)21-11-5-16(25-7-11)13-1-2-19-8-20-13;21-17(7-6-13-4-2-1-3-5-13)20-14-10-16(22-11-14)15-8-9-18-12-19-15/h1-16,22H,(H,25,26);1,3-6,9,11-13,23H,2,7-8,10H2,(H,22,24);1-3,5-8H,4,9H2,(H,21,22);1-5,8-12H,6-7H2,(H,20,21).
What are the key properties of 2-(6-chloro-1,3-benzodioxol-5-yl)-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2,2-diphenyl-N-(5-pyridin-4-ylthiophen-3-yl)acetamide;2-[3-(3-hydroxypropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;3-phenyl-N-(5-pyrimidin-4-ylthiophen-3-yl)propanamide?
2-(6-chloro-1,3-benzodioxol-5-yl)-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2,2-diphenyl-N-(5-pyridin-4-ylthiophen-3-yl)acetamide;2-[3-(3-hydroxypropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;3-phenyl-N-(5-pyrimidin-4-ylthiophen-3-yl)propanamide has a molecular weight of 1423.14 g/mol, XLogP of 16.27, 22 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1,3-benzodioxol-5-yl)-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;2,2-diphenyl-N-(5-pyridin-4-ylthiophen-3-yl)acetamide;2-[3-(3-hydroxypropoxy)phenyl]-N-(5-pyrimidin-4-ylthiophen-3-yl)acetamide;3-phenyl-N-(5-pyrimidin-4-ylthiophen-3-yl)propanamide is sourced from PubChem (CID 158359357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).