2,4-dichloro-N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]benzamide

C21H17Cl3N4O2S — CID 4979626

IUPAC2,4-dichloro-N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]benzamide
SMILESO=C(/N=c1\sn(-c2ccc(Cl)cc2)nc1C(=O)N1CCCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl3N4O2S/c22-13-4-7-15(8-5-13)28-26-18(21(30)27-10-2-1-3-11-27)20(31-28)25-19(29)16-9-6-14(23)12-17(16)24/h4-9,12H,1-3,10-11H2/b25-20-
InChIKeyKMUQHQFQMABNHL-QQTULTPQSA-N
MW495.82 g/mol
LogP5.26
Rot. Bonds3

About 2,4-dichloro-N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]benzamide

2,4-dichloro-N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]benzamide (PubChem CID 4979626) has the molecular formula C21H17Cl3N4O2S and a molecular weight of 495.82 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]benzamide
PubChem CID4979626
Molecular FormulaC21H17Cl3N4O2S
Molecular Weight495.82 g/mol
Exact Mass494.01
IUPAC Name2,4-dichloro-N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]benzamide
SMILESO=C(/N=c1\sn(-c2ccc(Cl)cc2)nc1C(=O)N1CCCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl3N4O2S/c22-13-4-7-15(8-5-13)28-26-18(21(30)27-10-2-1-3-11-27)20(31-28)25-19(29)16-9-6-14(23)12-17(16)24/h4-9,12H,1-3,10-11H2/b25-20-
InChIKeyKMUQHQFQMABNHL-QQTULTPQSA-N
XLogP5.26
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.82
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]benzamide?
The IUPAC name of 2,4-dichloro-N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]benzamide (CID 4979626) is 2,4-dichloro-N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]benzamide is O=C(/N=c1\sn(-c2ccc(Cl)cc2)nc1C(=O)N1CCCCC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]benzamide?
The InChIKey is KMUQHQFQMABNHL-QQTULTPQSA-N. The full InChI is InChI=1S/C21H17Cl3N4O2S/c22-13-4-7-15(8-5-13)28-26-18(21(30)27-10-2-1-3-11-27)20(31-28)25-19(29)16-9-6-14(23)12-17(16)24/h4-9,12H,1-3,10-11H2/b25-20-.
What are the key properties of 2,4-dichloro-N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]benzamide?
2,4-dichloro-N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]benzamide has a molecular weight of 495.82 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]benzamide is sourced from PubChem (CID 4979626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).