N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide

C30H28N6O6S2 — CID 11734868

IUPACN-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide
SMILESCc1ccc(OCc2nnc(NC(=O)COc3ccc(OCC(=O)Nc4nnc(COc5ccc(C)cc5)s4)cc3)s2)cc1
InChIInChI=1S/C30H28N6O6S2/c1-19-3-7-21(8-4-19)41-17-27-33-35-29(43-27)31-25(37)15-39-23-11-13-24(14-12-23)40-16-26(38)32-30-36-34-28(44-30)18-42-22-9-5-20(2)6-10-22/h3-14H,15-18H2,1-2H3,(H,31,35,37)(H,32,36,38)
InChIKeyRPHCQHDKXORPEX-UHFFFAOYSA-N
MW632.72 g/mol
LogP5.20
Rot. Bonds14

About N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide

N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide (PubChem CID 11734868) has the molecular formula C30H28N6O6S2 and a molecular weight of 632.72 g/mol. Its IUPAC name is N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide.

Molecular Properties

Compound NameN-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide
PubChem CID11734868
Molecular FormulaC30H28N6O6S2
Molecular Weight632.72 g/mol
Exact Mass632.15
IUPAC NameN-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide
SMILESCc1ccc(OCc2nnc(NC(=O)COc3ccc(OCC(=O)Nc4nnc(COc5ccc(C)cc5)s4)cc3)s2)cc1
InChIInChI=1S/C30H28N6O6S2/c1-19-3-7-21(8-4-19)41-17-27-33-35-29(43-27)31-25(37)15-39-23-11-13-24(14-12-23)40-16-26(38)32-30-36-34-28(44-30)18-42-22-9-5-20(2)6-10-22/h3-14H,15-18H2,1-2H3,(H,31,35,37)(H,32,36,38)
InChIKeyRPHCQHDKXORPEX-UHFFFAOYSA-N
XLogP5.20
TPSA146.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide with MolForge

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Related Compounds

2-phenoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 872730
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 8696893
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenoxy)acetamide
CID 733423
2-cyclohexyl-N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 860551
2-[4-(4-methylphenyl)phenoxy]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 19170983
2-(4-methylphenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 19196426
1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 811272
2-(4-phenylmethoxyphenoxy)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 9109892
2-(4-methoxyphenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1394635
2-(4-bromo-3-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 19178715
1-(2-fluorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335464
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 51142621

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide?
The IUPAC name of N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide (CID 11734868) is N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide.
What is the SMILES notation for N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide?
The canonical SMILES for N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide is Cc1ccc(OCc2nnc(NC(=O)COc3ccc(OCC(=O)Nc4nnc(COc5ccc(C)cc5)s4)cc3)s2)cc1.
What is the InChIKey of N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide?
The InChIKey is RPHCQHDKXORPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O6S2/c1-19-3-7-21(8-4-19)41-17-27-33-35-29(43-27)31-25(37)15-39-23-11-13-24(14-12-23)40-16-26(38)32-30-36-34-28(44-30)18-42-22-9-5-20(2)6-10-22/h3-14H,15-18H2,1-2H3,(H,31,35,37)(H,32,36,38).
What are the key properties of N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide?
N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide has a molecular weight of 632.72 g/mol, XLogP of 5.20, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide is sourced from PubChem (CID 11734868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).