(E)-N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide

C29H46N4O3S — CID 6478811

IUPAC(E)-N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)Nc1nnc(NCc2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C29H46N4O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(34)31-29-33-32-28(37-29)30-23-24-20-21-25(35-2)26(22-24)36-3/h11-12,20-22H,4-10,13-19,23H2,1-3H3,(H,30,32)(H,31,33,34)/b12-11+
InChIKeySFMLVLDGNJVOAA-VAWYXSNFSA-N
MW530.78 g/mol
LogP8.14
Rot. Bonds21

About (E)-N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide

(E)-N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide (PubChem CID 6478811) has the molecular formula C29H46N4O3S and a molecular weight of 530.78 g/mol. Its IUPAC name is (E)-N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide.

Molecular Properties

Compound Name(E)-N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide
PubChem CID6478811
Molecular FormulaC29H46N4O3S
Molecular Weight530.78 g/mol
Exact Mass530.33
IUPAC Name(E)-N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)Nc1nnc(NCc2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C29H46N4O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(34)31-29-33-32-28(37-29)30-23-24-20-21-25(35-2)26(22-24)36-3/h11-12,20-22H,4-10,13-19,23H2,1-3H3,(H,30,32)(H,31,33,34)/b12-11+
InChIKeySFMLVLDGNJVOAA-VAWYXSNFSA-N
XLogP8.14
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.78
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]pentanamide
CID 112984141
2-(3,4-dimethoxyphenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2208286
(Z)-N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]tetradec-9-enamide
CID 67825156
(E)-N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide
CID 6478782
N-[(3-methoxy-4-trimethylsilyloxyphenyl)methyl]nonanamide
CID 610544
N-[5-(cyclobutylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide
CID 509889
2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid
CID 141223658
N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]pentanamide
CID 48998332
(Z)-N-[[4-[amino(cyclopropyl)methoxy]-3-methoxyphenyl]methyl]octadec-9-enamide
CID 67783345
N-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide
CID 54514212
(E)-N-(2,4,6-trimethoxyphenyl)icos-11-enamide
CID 67862538
(Z)-N-(2,4,6-trimethoxyphenyl)octadec-9-enamide
CID 14157095

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide?
The IUPAC name of (E)-N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide (CID 6478811) is (E)-N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide.
What is the SMILES notation for (E)-N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide?
The canonical SMILES for (E)-N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)Nc1nnc(NCc2ccc(OC)c(OC)c2)s1.
What is the InChIKey of (E)-N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide?
The InChIKey is SFMLVLDGNJVOAA-VAWYXSNFSA-N. The full InChI is InChI=1S/C29H46N4O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(34)31-29-33-32-28(37-29)30-23-24-20-21-25(35-2)26(22-24)36-3/h11-12,20-22H,4-10,13-19,23H2,1-3H3,(H,30,32)(H,31,33,34)/b12-11+.
What are the key properties of (E)-N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide?
(E)-N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide has a molecular weight of 530.78 g/mol, XLogP of 8.14, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide is sourced from PubChem (CID 6478811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).