(Z)-2-cyano-3-[4-[3-(3-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C23H22N4O5S2 — CID 170913062

IUPAC(Z)-2-cyano-3-[4-[3-(3-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCc1cccc(OCCCOc2ccc(/C=C(/C#N)C(=O)Nc3nnc(S(C)(=O)=O)s3)cc2)c1
InChIInChI=1S/C23H22N4O5S2/c1-16-5-3-6-20(13-16)32-12-4-11-31-19-9-7-17(8-10-19)14-18(15-24)21(28)25-22-26-27-23(33-22)34(2,29)30/h3,5-10,13-14H,4,11-12H2,1-2H3,(H,25,26,28)/b18-14-
InChIKeyMTOVPYPBSWBROC-JXAWBTAJSA-N
MW498.59 g/mol
LogP3.64
Rot. Bonds10

About (Z)-2-cyano-3-[4-[3-(3-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(Z)-2-cyano-3-[4-[3-(3-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170913062) has the molecular formula C23H22N4O5S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[3-(3-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-[3-(3-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID170913062
Molecular FormulaC23H22N4O5S2
Molecular Weight498.59 g/mol
Exact Mass498.10
IUPAC Name(Z)-2-cyano-3-[4-[3-(3-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCc1cccc(OCCCOc2ccc(/C=C(/C#N)C(=O)Nc3nnc(S(C)(=O)=O)s3)cc2)c1
InChIInChI=1S/C23H22N4O5S2/c1-16-5-3-6-20(13-16)32-12-4-11-31-19-9-7-17(8-10-19)14-18(15-24)21(28)25-22-26-27-23(33-22)34(2,29)30/h3,5-10,13-14H,4,11-12H2,1-2H3,(H,25,26,28)/b18-14-
InChIKeyMTOVPYPBSWBROC-JXAWBTAJSA-N
XLogP3.64
TPSA131.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170913469
2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171332708
(Z)-2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170913305
2-cyano-3-[4-[3-(3-methylphenoxy)propoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332132
2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]prop-2-enamide
CID 171332945
2-cyano-3-[3-methoxy-4-(3-phenoxypropoxy)phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171332739
(Z)-2-cyano-3-[3-ethoxy-4-(3-phenoxypropoxy)phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170913145
(Z)-3-[3-chloro-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170913800
2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171332869
(Z)-3-[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170912813
3-[4-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171332723
(Z)-2-cyano-3-[3-ethoxy-4-[3-(2-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170913471

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[3-(3-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-[3-(3-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170913062) is (Z)-2-cyano-3-[4-[3-(3-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-[3-(3-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-[3-(3-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is Cc1cccc(OCCCOc2ccc(/C=C(/C#N)C(=O)Nc3nnc(S(C)(=O)=O)s3)cc2)c1.
What is the InChIKey of (Z)-2-cyano-3-[4-[3-(3-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is MTOVPYPBSWBROC-JXAWBTAJSA-N. The full InChI is InChI=1S/C23H22N4O5S2/c1-16-5-3-6-20(13-16)32-12-4-11-31-19-9-7-17(8-10-19)14-18(15-24)21(28)25-22-26-27-23(33-22)34(2,29)30/h3,5-10,13-14H,4,11-12H2,1-2H3,(H,25,26,28)/b18-14-.
What are the key properties of (Z)-2-cyano-3-[4-[3-(3-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(Z)-2-cyano-3-[4-[3-(3-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 498.59 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-[3-(3-methylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170913062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).