N-[3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]acetamide

C20H22N6O2S — CID 46572727

IUPACN-[3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]acetamide
SMILESC=CCn1c(C)cc(C(=O)CSc2nnnn2-c2cccc(NC(C)=O)c2)c1C
InChIInChI=1S/C20H22N6O2S/c1-5-9-25-13(2)10-18(14(25)3)19(28)12-29-20-22-23-24-26(20)17-8-6-7-16(11-17)21-15(4)27/h5-8,10-11H,1,9,12H2,2-4H3,(H,21,27)
InChIKeyCYJIZCKJVBPFDR-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.20
Rot. Bonds8

About N-[3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]acetamide

N-[3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]acetamide (PubChem CID 46572727) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]acetamide
PubChem CID46572727
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC NameN-[3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]acetamide
SMILESC=CCn1c(C)cc(C(=O)CSc2nnnn2-c2cccc(NC(C)=O)c2)c1C
InChIInChI=1S/C20H22N6O2S/c1-5-9-25-13(2)10-18(14(25)3)19(28)12-29-20-22-23-24-26(20)17-8-6-7-16(11-17)21-15(4)27/h5-8,10-11H,1,9,12H2,2-4H3,(H,21,27)
InChIKeyCYJIZCKJVBPFDR-UHFFFAOYSA-N
XLogP3.20
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 2423353
N-[3-[5-(3-methylbutylsulfanyl)tetrazol-1-yl]phenyl]acetamide
CID 38842731
N-[3-[5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide
CID 1455221
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2081533
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3920675
N-[3-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide
CID 39074837
1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 4821857
1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 16539654
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 3655188
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 46572572
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 55571388
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 3536113

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]acetamide (CID 46572727) is N-[3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]acetamide is C=CCn1c(C)cc(C(=O)CSc2nnnn2-c2cccc(NC(C)=O)c2)c1C.
What is the InChIKey of N-[3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]acetamide?
The InChIKey is CYJIZCKJVBPFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-5-9-25-13(2)10-18(14(25)3)19(28)12-29-20-22-23-24-26(20)17-8-6-7-16(11-17)21-15(4)27/h5-8,10-11H,1,9,12H2,2-4H3,(H,21,27).
What are the key properties of N-[3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]acetamide?
N-[3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]acetamide has a molecular weight of 410.50 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 46572727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).