N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide

C21H22N4O4S — CID 3205704

IUPACN'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H22N4O4S/c1-15-4-6-16(7-5-15)25(14-19(27)23-13-17-3-2-11-29-17)20(28)9-8-18(26)24-21-22-10-12-30-21/h2-7,10-12H,8-9,13-14H2,1H3,(H,23,27)(H,22,24,26)
InChIKeyVGKNRGZHQUTNPG-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.11
Rot. Bonds9

About N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide

N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205704) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205704
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H22N4O4S/c1-15-4-6-16(7-5-15)25(14-19(27)23-13-17-3-2-11-29-17)20(28)9-8-18(26)24-21-22-10-12-30-21/h2-7,10-12H,8-9,13-14H2,1H3,(H,23,27)(H,22,24,26)
InChIKeyVGKNRGZHQUTNPG-UHFFFAOYSA-N
XLogP3.11
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 655289
N'-[2-(benzylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205297
N'-[2-(benzylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205302
N'-(furan-2-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3205556
2-[furan-2-ylmethyl(methyl)amino]-N-(1,3-thiazol-2-yl)acetamide
CID 18134048
N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205520
N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205515
4-(4-methylphenyl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide
CID 23849935
N'-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N'-(2,3-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205738
N'-(2-ethoxyphenyl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3205332
N-(furan-2-ylmethyl)-N-(4-methylphenyl)butanamide
CID 60528113
N-(furan-2-ylmethyl)-2-(4-methyl-N-(2-thiophen-2-ylacetyl)anilino)-2-pyridin-4-ylacetamide
CID 3216723

Frequently Asked Questions

What is the IUPAC name of N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205704) is N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide is Cc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1.
What is the InChIKey of N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is VGKNRGZHQUTNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-15-4-6-16(7-5-15)25(14-19(27)23-13-17-3-2-11-29-17)20(28)9-8-18(26)24-21-22-10-12-30-21/h2-7,10-12H,8-9,13-14H2,1H3,(H,23,27)(H,22,24,26).
What are the key properties of N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 426.50 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).