N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoacetamide;4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxy-N-methylaniline

C28H37N5O4S — CID 143085832

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoacetamide;4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxy-N-methylaniline
SMILESCC(C)(C)c1nnc(NC(=O)CC#N)s1.CNc1ccc(OCCCOc2c(C)cccc2C)c(OC)c1
InChIInChI=1S/C19H25NO3.C9H12N4OS/c1-14-7-5-8-15(2)19(14)23-12-6-11-22-17-10-9-16(20-3)13-18(17)21-4;1-9(2,3)7-12-13-8(15-7)11-6(14)4-5-10/h5,7-10,13,20H,6,11-12H2,1-4H3;4H2,1-3H3,(H,11,13,14)
InChIKeyFWCSWSIDOMMBPN-UHFFFAOYSA-N
MW539.70 g/mol
LogP5.89
Rot. Bonds10

About N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoacetamide;4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxy-N-methylaniline

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoacetamide;4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxy-N-methylaniline (PubChem CID 143085832) has the molecular formula C28H37N5O4S and a molecular weight of 539.70 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoacetamide;4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxy-N-methylaniline.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoacetamide;4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxy-N-methylaniline
PubChem CID143085832
Molecular FormulaC28H37N5O4S
Molecular Weight539.70 g/mol
Exact Mass539.26
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoacetamide;4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxy-N-methylaniline
SMILESCC(C)(C)c1nnc(NC(=O)CC#N)s1.CNc1ccc(OCCCOc2c(C)cccc2C)c(OC)c1
InChIInChI=1S/C19H25NO3.C9H12N4OS/c1-14-7-5-8-15(2)19(14)23-12-6-11-22-17-10-9-16(20-3)13-18(17)21-4;1-9(2,3)7-12-13-8(15-7)11-6(14)4-5-10/h5,7-10,13,20H,6,11-12H2,1-4H3;4H2,1-3H3,(H,11,13,14)
InChIKeyFWCSWSIDOMMBPN-UHFFFAOYSA-N
XLogP5.89
TPSA118.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide
CID 11191381
(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide
CID 170910587
(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 52706867
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(2,6-dimethylphenoxy)acetamide
CID 24600014
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(2,6-dimethylphenoxy)acetamide
CID 7943874
N-[2-(2,6-dimethylphenoxy)ethyl]-3,4-dimethoxybenzamide
CID 2173279
2-cyano-N-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]acetamide
CID 22683884
4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide
CID 22681311
2-cyano-N-(3-methoxy-4-phenylphenyl)acetamide
CID 168520198
1-(3,4-dimethoxyphenyl)-2-[2-(2,6-dimethylphenoxy)ethyl]guanidine;hydroiodide
CID 111071295
2-cyano-N-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]phenyl]methyl]acetamide
CID 108923308
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoacetamide;4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxy-N-methylaniline?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoacetamide;4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxy-N-methylaniline (CID 143085832) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoacetamide;4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxy-N-methylaniline.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoacetamide;4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxy-N-methylaniline?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoacetamide;4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxy-N-methylaniline is CC(C)(C)c1nnc(NC(=O)CC#N)s1.CNc1ccc(OCCCOc2c(C)cccc2C)c(OC)c1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoacetamide;4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxy-N-methylaniline?
The InChIKey is FWCSWSIDOMMBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3.C9H12N4OS/c1-14-7-5-8-15(2)19(14)23-12-6-11-22-17-10-9-16(20-3)13-18(17)21-4;1-9(2,3)7-12-13-8(15-7)11-6(14)4-5-10/h5,7-10,13,20H,6,11-12H2,1-4H3;4H2,1-3H3,(H,11,13,14).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoacetamide;4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxy-N-methylaniline?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoacetamide;4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxy-N-methylaniline has a molecular weight of 539.70 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoacetamide;4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxy-N-methylaniline is sourced from PubChem (CID 143085832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).