2-[8-(furan-2-ylmethylamino)-8-sulfanylideneoctan-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide

C30H33N3O3S2 — CID 89200228

IUPAC2-[8-(furan-2-ylmethylamino)-8-sulfanylideneoctan-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide
SMILESCCCC(CCCC(=S)NCc1ccco1)c1nc(C(=O)Nc2cc(OC)ccc2-c2ccccc2)cs1
InChIInChI=1S/C30H33N3O3S2/c1-3-9-22(12-7-14-28(37)31-19-24-13-8-17-36-24)30-33-27(20-38-30)29(34)32-26-18-23(35-2)15-16-25(26)21-10-5-4-6-11-21/h4-6,8,10-11,13,15-18,20,22H,3,7,9,12,14,19H2,1-2H3,(H,31,37)(H,32,34)
InChIKeyFOBYYZPZDFVLCN-UHFFFAOYSA-N
MW547.75 g/mol
LogP7.84
Rot. Bonds13

About 2-[8-(furan-2-ylmethylamino)-8-sulfanylideneoctan-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide

2-[8-(furan-2-ylmethylamino)-8-sulfanylideneoctan-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 89200228) has the molecular formula C30H33N3O3S2 and a molecular weight of 547.75 g/mol. Its IUPAC name is 2-[8-(furan-2-ylmethylamino)-8-sulfanylideneoctan-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[8-(furan-2-ylmethylamino)-8-sulfanylideneoctan-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID89200228
Molecular FormulaC30H33N3O3S2
Molecular Weight547.75 g/mol
Exact Mass547.20
IUPAC Name2-[8-(furan-2-ylmethylamino)-8-sulfanylideneoctan-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide
SMILESCCCC(CCCC(=S)NCc1ccco1)c1nc(C(=O)Nc2cc(OC)ccc2-c2ccccc2)cs1
InChIInChI=1S/C30H33N3O3S2/c1-3-9-22(12-7-14-28(37)31-19-24-13-8-17-36-24)30-33-27(20-38-30)29(34)32-26-18-23(35-2)15-16-25(26)21-10-5-4-6-11-21/h4-6,8,10-11,13,15-18,20,22H,3,7,9,12,14,19H2,1-2H3,(H,31,37)(H,32,34)
InChIKeyFOBYYZPZDFVLCN-UHFFFAOYSA-N
XLogP7.84
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.75
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59210252
N-(furan-2-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555623
N-(5-methoxy-2-phenylphenyl)-2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209312
N-(5-methoxy-2-phenylphenyl)-2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208650
N-(5-methoxy-2-phenylphenyl)-2-[2-(4-oxopentanoyl)spiro[2.6]nonan-7-yl]-1,3-thiazole-4-carboxamide
CID 142982577
N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-heptan-4-yl-1,3-thiazole-4-carboxamide;3-methylheptane-2,5-dione
CID 142982982
N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide
CID 78773680
4-N-(furan-2-ylmethyl)-2-N-(4-methoxyphenyl)pyridine-2,4-dicarboxamide
CID 109085096
2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 59210058
2-[[(2,4-dimethoxyphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 4573467
N-(5-methoxy-2-phenylphenyl)-2-[1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209189
4-N-(2,5-dimethoxyphenyl)-1-N-(furan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109046619

Frequently Asked Questions

What is the IUPAC name of 2-[8-(furan-2-ylmethylamino)-8-sulfanylideneoctan-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[8-(furan-2-ylmethylamino)-8-sulfanylideneoctan-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide (CID 89200228) is 2-[8-(furan-2-ylmethylamino)-8-sulfanylideneoctan-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[8-(furan-2-ylmethylamino)-8-sulfanylideneoctan-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[8-(furan-2-ylmethylamino)-8-sulfanylideneoctan-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide is CCCC(CCCC(=S)NCc1ccco1)c1nc(C(=O)Nc2cc(OC)ccc2-c2ccccc2)cs1.
What is the InChIKey of 2-[8-(furan-2-ylmethylamino)-8-sulfanylideneoctan-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is FOBYYZPZDFVLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3S2/c1-3-9-22(12-7-14-28(37)31-19-24-13-8-17-36-24)30-33-27(20-38-30)29(34)32-26-18-23(35-2)15-16-25(26)21-10-5-4-6-11-21/h4-6,8,10-11,13,15-18,20,22H,3,7,9,12,14,19H2,1-2H3,(H,31,37)(H,32,34).
What are the key properties of 2-[8-(furan-2-ylmethylamino)-8-sulfanylideneoctan-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide?
2-[8-(furan-2-ylmethylamino)-8-sulfanylideneoctan-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 547.75 g/mol, XLogP of 7.84, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(furan-2-ylmethylamino)-8-sulfanylideneoctan-4-yl]-N-(5-methoxy-2-phenylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89200228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).