N-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide

C18H20ClN5OS — CID 88894530

IUPACN-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESC=C/C(Cl)=C(\C=C)NC(=O)CSc1nnnn1-c1c(C)cc(C)cc1C
InChIInChI=1S/C18H20ClN5OS/c1-6-14(19)15(7-2)20-16(25)10-26-18-21-22-23-24(18)17-12(4)8-11(3)9-13(17)5/h6-9H,1-2,10H2,3-5H3,(H,20,25)/b15-14-
InChIKeyUIGVFPDYKPMMFO-PFONDFGASA-N
MW389.91 g/mol
LogP3.62
Rot. Bonds7

About N-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide

N-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 88894530) has the molecular formula C18H20ClN5OS and a molecular weight of 389.91 g/mol. Its IUPAC name is N-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID88894530
Molecular FormulaC18H20ClN5OS
Molecular Weight389.91 g/mol
Exact Mass389.11
IUPAC NameN-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESC=C/C(Cl)=C(\C=C)NC(=O)CSc1nnnn1-c1c(C)cc(C)cc1C
InChIInChI=1S/C18H20ClN5OS/c1-6-14(19)15(7-2)20-16(25)10-26-18-21-22-23-24(18)17-12(4)8-11(3)9-13(17)5/h6-9H,1-2,10H2,3-5H3,(H,20,25)/b15-14-
InChIKeyUIGVFPDYKPMMFO-PFONDFGASA-N
XLogP3.62
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-5-methylphenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 11574920
N-(4-propan-2-ylphenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2810448
N-(2-phenylethyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4211934
N-(2,5-difluorophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 11552839
3-methyl-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 15956702
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propan-2-ylacetamide
CID 7660881
N-quinolin-5-yl-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 11553194
N-[2-(3-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8917136
2-[1-(4-bromo-2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-chlorophenyl)acetamide
CID 11669633
N-(cyclopropylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8916842
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enylacetamide
CID 6491312
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propylacetamide
CID 7660892

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 88894530) is N-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide is C=C/C(Cl)=C(\C=C)NC(=O)CSc1nnnn1-c1c(C)cc(C)cc1C.
What is the InChIKey of N-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is UIGVFPDYKPMMFO-PFONDFGASA-N. The full InChI is InChI=1S/C18H20ClN5OS/c1-6-14(19)15(7-2)20-16(25)10-26-18-21-22-23-24(18)17-12(4)8-11(3)9-13(17)5/h6-9H,1-2,10H2,3-5H3,(H,20,25)/b15-14-.
What are the key properties of N-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 389.91 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 88894530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).