2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-N-(4-methyl-2-pyridinyl)acetamide

C21H17ClN4OS — CID 50836356

IUPAC2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-N-(4-methyl-2-pyridinyl)acetamide
SMILESCc1ccnc(NC(=O)Cn2cccc2-c2nc(-c3ccc(Cl)cc3)cs2)c1
InChIInChI=1S/C21H17ClN4OS/c1-14-8-9-23-19(11-14)25-20(27)12-26-10-2-3-18(26)21-24-17(13-28-21)15-4-6-16(22)7-5-15/h2-11,13H,12H2,1H3,(H,23,25,27)
InChIKeyZDHVHCMTONKIEB-UHFFFAOYSA-N
MW408.91 g/mol
LogP5.27
Rot. Bonds5

About 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-N-(4-methyl-2-pyridinyl)acetamide

2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-N-(4-methyl-2-pyridinyl)acetamide (PubChem CID 50836356) has the molecular formula C21H17ClN4OS and a molecular weight of 408.91 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-N-(4-methyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-N-(4-methyl-2-pyridinyl)acetamide
PubChem CID50836356
Molecular FormulaC21H17ClN4OS
Molecular Weight408.91 g/mol
Exact Mass408.08
IUPAC Name2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-N-(4-methyl-2-pyridinyl)acetamide
SMILESCc1ccnc(NC(=O)Cn2cccc2-c2nc(-c3ccc(Cl)cc3)cs2)c1
InChIInChI=1S/C21H17ClN4OS/c1-14-8-9-23-19(11-14)25-20(27)12-26-10-2-3-18(26)21-24-17(13-28-21)15-4-6-16(22)7-5-15/h2-11,13H,12H2,1H3,(H,23,25,27)
InChIKeyZDHVHCMTONKIEB-UHFFFAOYSA-N
XLogP5.27
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-N-(4-methyl-2-pyridinyl)acetamide?
The IUPAC name of 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-N-(4-methyl-2-pyridinyl)acetamide (CID 50836356) is 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-N-(4-methyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-N-(4-methyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-N-(4-methyl-2-pyridinyl)acetamide is Cc1ccnc(NC(=O)Cn2cccc2-c2nc(-c3ccc(Cl)cc3)cs2)c1.
What is the InChIKey of 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-N-(4-methyl-2-pyridinyl)acetamide?
The InChIKey is ZDHVHCMTONKIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4OS/c1-14-8-9-23-19(11-14)25-20(27)12-26-10-2-3-18(26)21-24-17(13-28-21)15-4-6-16(22)7-5-15/h2-11,13H,12H2,1H3,(H,23,25,27).
What are the key properties of 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-N-(4-methyl-2-pyridinyl)acetamide?
2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-N-(4-methyl-2-pyridinyl)acetamide has a molecular weight of 408.91 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-N-(4-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 50836356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).