N-[4-[[3-[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]thiophen-2-yl]methyl]-2-pyridinyl]acetamide

C20H16ClN5OS2 — CID 67000185

IUPACN-[4-[[3-[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]thiophen-2-yl]methyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Cc2sccc2-c2nnc(Nc3cccc(Cl)c3)s2)ccn1
InChIInChI=1S/C20H16ClN5OS2/c1-12(27)23-18-10-13(5-7-22-18)9-17-16(6-8-28-17)19-25-26-20(29-19)24-15-4-2-3-14(21)11-15/h2-8,10-11H,9H2,1H3,(H,24,26)(H,22,23,27)
InChIKeyOXYRMTJWDZRNTO-UHFFFAOYSA-N
MW441.97 g/mol
LogP5.61
Rot. Bonds6

About N-[4-[[3-[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]thiophen-2-yl]methyl]-2-pyridinyl]acetamide

N-[4-[[3-[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]thiophen-2-yl]methyl]-2-pyridinyl]acetamide (PubChem CID 67000185) has the molecular formula C20H16ClN5OS2 and a molecular weight of 441.97 g/mol. Its IUPAC name is N-[4-[[3-[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]thiophen-2-yl]methyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]thiophen-2-yl]methyl]-2-pyridinyl]acetamide
PubChem CID67000185
Molecular FormulaC20H16ClN5OS2
Molecular Weight441.97 g/mol
Exact Mass441.05
IUPAC NameN-[4-[[3-[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]thiophen-2-yl]methyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Cc2sccc2-c2nnc(Nc3cccc(Cl)c3)s2)ccn1
InChIInChI=1S/C20H16ClN5OS2/c1-12(27)23-18-10-13(5-7-22-18)9-17-16(6-8-28-17)19-25-26-20(29-19)24-15-4-2-3-14(21)11-15/h2-8,10-11H,9H2,1H3,(H,24,26)(H,22,23,27)
InChIKeyOXYRMTJWDZRNTO-UHFFFAOYSA-N
XLogP5.61
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.97
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[2-(5-anilino-1,3,4-thiadiazol-2-yl)thiophen-3-yl]sulfanylmethyl]-2-pyridinyl]acetamide
CID 24994282
N-[4-(methoxymethyl)-2-pyridinyl]acetamide
CID 59578573
N-(3-chlorophenyl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-amine
CID 163214642
2-[5-(2-acetamido-4-pyridinyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]acetic acid
CID 68830076
N-[5-[(4-chloro-2-pyridinyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 104821754
N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112903681
N-[1-(3-chloroanilino)isoquinolin-3-yl]acetamide
CID 24986557
2-[(2-acetamido-4-pyridinyl)methyl]pyridine-3-carbothioic S-acid
CID 87232004
N-[4-(aminooxymethyl)-2-pyridinyl]acetamide
CID 45119420
2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 8675544
1-[2-[(3-chlorophenyl)methyl]thiophen-3-yl]pentane-1,3,4-trione
CID 59961614
1-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea
CID 15993448

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]thiophen-2-yl]methyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[3-[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]thiophen-2-yl]methyl]-2-pyridinyl]acetamide (CID 67000185) is N-[4-[[3-[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]thiophen-2-yl]methyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[3-[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]thiophen-2-yl]methyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[3-[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]thiophen-2-yl]methyl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(Cc2sccc2-c2nnc(Nc3cccc(Cl)c3)s2)ccn1.
What is the InChIKey of N-[4-[[3-[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]thiophen-2-yl]methyl]-2-pyridinyl]acetamide?
The InChIKey is OXYRMTJWDZRNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5OS2/c1-12(27)23-18-10-13(5-7-22-18)9-17-16(6-8-28-17)19-25-26-20(29-19)24-15-4-2-3-14(21)11-15/h2-8,10-11H,9H2,1H3,(H,24,26)(H,22,23,27).
What are the key properties of N-[4-[[3-[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]thiophen-2-yl]methyl]-2-pyridinyl]acetamide?
N-[4-[[3-[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]thiophen-2-yl]methyl]-2-pyridinyl]acetamide has a molecular weight of 441.97 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]thiophen-2-yl]methyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 67000185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).