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

C26H32N4O4S — CID 3205556

IUPACN'-(furan-2-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C26H32N4O4S/c1-5-26(3,4)29-24(33)23(19-10-8-18(2)9-11-19)30(17-20-7-6-15-34-20)22(32)13-12-21(31)28-25-27-14-16-35-25/h6-11,14-16,23H,5,12-13,17H2,1-4H3,(H,29,33)(H,27,28,31)
InChIKeyRYRHGQRTCAZTNL-UHFFFAOYSA-N
MW496.63 g/mol
LogP4.84
Rot. Bonds11

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

N'-(furan-2-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205556) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is N'-(furan-2-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(furan-2-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205556
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC NameN'-(furan-2-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C26H32N4O4S/c1-5-26(3,4)29-24(33)23(19-10-8-18(2)9-11-19)30(17-20-7-6-15-34-20)22(32)13-12-21(31)28-25-27-14-16-35-25/h6-11,14-16,23H,5,12-13,17H2,1-4H3,(H,29,33)(H,27,28,31)
InChIKeyRYRHGQRTCAZTNL-UHFFFAOYSA-N
XLogP4.84
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N'-(furan-2-ylmethyl)-N'-[(1S)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 40819228
N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205502
N'-[(1R)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
CID 40901649
N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205704
N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205543
N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205560
N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide
CID 40901678
2-[furan-2-ylmethyl(methyl)amino]-N-(1,3-thiazol-2-yl)acetamide
CID 18134048
N'-[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
CID 3216235
2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide
CID 3196049
2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide
CID 3198900
4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3189049

Frequently Asked Questions

What is the IUPAC name of N'-(furan-2-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(furan-2-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205556) is N'-(furan-2-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(furan-2-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(furan-2-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1.
What is the InChIKey of N'-(furan-2-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is RYRHGQRTCAZTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-5-26(3,4)29-24(33)23(19-10-8-18(2)9-11-19)30(17-20-7-6-15-34-20)22(32)13-12-21(31)28-25-27-14-16-35-25/h6-11,14-16,23H,5,12-13,17H2,1-4H3,(H,29,33)(H,27,28,31).
What are the key properties of N'-(furan-2-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(furan-2-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 496.63 g/mol, XLogP of 4.84, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(furan-2-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).