N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(4-hexa-4,5-dienyl-2-methyl-1,3-dioxolan-2-yl)phenyl]acetamide

C22H25ClN2O3S — CID 21347880

IUPACN-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(4-hexa-4,5-dienyl-2-methyl-1,3-dioxolan-2-yl)phenyl]acetamide
SMILESC=C=CCCCC1COC(C)(c2ccc(CC(=O)Nc3snc(C)c3Cl)cc2)O1
InChIInChI=1S/C22H25ClN2O3S/c1-4-5-6-7-8-18-14-27-22(3,28-18)17-11-9-16(10-12-17)13-19(26)24-21-20(23)15(2)25-29-21/h5,9-12,18H,1,6-8,13-14H2,2-3H3,(H,24,26)
InChIKeyAIPPXWACVKLIOC-UHFFFAOYSA-N
MW432.97 g/mol
LogP5.39
Rot. Bonds8

About N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(4-hexa-4,5-dienyl-2-methyl-1,3-dioxolan-2-yl)phenyl]acetamide

N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(4-hexa-4,5-dienyl-2-methyl-1,3-dioxolan-2-yl)phenyl]acetamide (PubChem CID 21347880) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(4-hexa-4,5-dienyl-2-methyl-1,3-dioxolan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(4-hexa-4,5-dienyl-2-methyl-1,3-dioxolan-2-yl)phenyl]acetamide
PubChem CID21347880
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC NameN-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(4-hexa-4,5-dienyl-2-methyl-1,3-dioxolan-2-yl)phenyl]acetamide
SMILESC=C=CCCCC1COC(C)(c2ccc(CC(=O)Nc3snc(C)c3Cl)cc2)O1
InChIInChI=1S/C22H25ClN2O3S/c1-4-5-6-7-8-18-14-27-22(3,28-18)17-11-9-16(10-12-17)13-19(26)24-21-20(23)15(2)25-29-21/h5,9-12,18H,1,6-8,13-14H2,2-3H3,(H,24,26)
InChIKeyAIPPXWACVKLIOC-UHFFFAOYSA-N
XLogP5.39
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.97
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(4-hexa-4,5-dienyl-2-methyl-1,3-dioxolan-2-yl)phenyl]acetamide?
The IUPAC name of N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(4-hexa-4,5-dienyl-2-methyl-1,3-dioxolan-2-yl)phenyl]acetamide (CID 21347880) is N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(4-hexa-4,5-dienyl-2-methyl-1,3-dioxolan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(4-hexa-4,5-dienyl-2-methyl-1,3-dioxolan-2-yl)phenyl]acetamide?
The canonical SMILES for N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(4-hexa-4,5-dienyl-2-methyl-1,3-dioxolan-2-yl)phenyl]acetamide is C=C=CCCCC1COC(C)(c2ccc(CC(=O)Nc3snc(C)c3Cl)cc2)O1.
What is the InChIKey of N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(4-hexa-4,5-dienyl-2-methyl-1,3-dioxolan-2-yl)phenyl]acetamide?
The InChIKey is AIPPXWACVKLIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c1-4-5-6-7-8-18-14-27-22(3,28-18)17-11-9-16(10-12-17)13-19(26)24-21-20(23)15(2)25-29-21/h5,9-12,18H,1,6-8,13-14H2,2-3H3,(H,24,26).
What are the key properties of N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(4-hexa-4,5-dienyl-2-methyl-1,3-dioxolan-2-yl)phenyl]acetamide?
N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(4-hexa-4,5-dienyl-2-methyl-1,3-dioxolan-2-yl)phenyl]acetamide has a molecular weight of 432.97 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(4-hexa-4,5-dienyl-2-methyl-1,3-dioxolan-2-yl)phenyl]acetamide is sourced from PubChem (CID 21347880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).