N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(5-chloro-2,4-dimethoxyphenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide

C22H22ClN5O3S — CID 171333094

IUPACN-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(5-chloro-2,4-dimethoxyphenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
SMILESCCCCc1nnc(NC(=O)C(C#N)=Cc2cccn2-c2cc(Cl)c(OC)cc2OC)s1
InChIInChI=1S/C22H22ClN5O3S/c1-4-5-8-20-26-27-22(32-20)25-21(29)14(13-24)10-15-7-6-9-28(15)17-11-16(23)18(30-2)12-19(17)31-3/h6-7,9-12H,4-5,8H2,1-3H3,(H,25,27,29)
InChIKeyDDMFTDQKZADVMP-UHFFFAOYSA-N
MW471.97 g/mol
LogP4.89
Rot. Bonds9

About N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(5-chloro-2,4-dimethoxyphenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide

N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(5-chloro-2,4-dimethoxyphenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide (PubChem CID 171333094) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(5-chloro-2,4-dimethoxyphenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(5-chloro-2,4-dimethoxyphenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
PubChem CID171333094
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(5-chloro-2,4-dimethoxyphenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
SMILESCCCCc1nnc(NC(=O)C(C#N)=Cc2cccn2-c2cc(Cl)c(OC)cc2OC)s1
InChIInChI=1S/C22H22ClN5O3S/c1-4-5-8-20-26-27-22(32-20)25-21(29)14(13-24)10-15-7-6-9-28(15)17-11-16(23)18(30-2)12-19(17)31-3/h6-7,9-12H,4-5,8H2,1-3H3,(H,25,27,29)
InChIKeyDDMFTDQKZADVMP-UHFFFAOYSA-N
XLogP4.89
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(5-chloro-2,4-dimethoxyphenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
CID 170915003
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
CID 171333095
3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333069
3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171333136
2-cyano-N-(5-heptyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 171333112
2-cyano-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333067
3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333053
(Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170914833
(Z)-3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170915210
(Z)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170915677
(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide
CID 170910589
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
CID 171331416

Frequently Asked Questions

What is the IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(5-chloro-2,4-dimethoxyphenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide?
The IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(5-chloro-2,4-dimethoxyphenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide (CID 171333094) is N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(5-chloro-2,4-dimethoxyphenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(5-chloro-2,4-dimethoxyphenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(5-chloro-2,4-dimethoxyphenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide is CCCCc1nnc(NC(=O)C(C#N)=Cc2cccn2-c2cc(Cl)c(OC)cc2OC)s1.
What is the InChIKey of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(5-chloro-2,4-dimethoxyphenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide?
The InChIKey is DDMFTDQKZADVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c1-4-5-8-20-26-27-22(32-20)25-21(29)14(13-24)10-15-7-6-9-28(15)17-11-16(23)18(30-2)12-19(17)31-3/h6-7,9-12H,4-5,8H2,1-3H3,(H,25,27,29).
What are the key properties of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(5-chloro-2,4-dimethoxyphenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide?
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(5-chloro-2,4-dimethoxyphenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide has a molecular weight of 471.97 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(5-chloro-2,4-dimethoxyphenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 171333094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).