1-(azepan-1-yl)-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone

C22H25N3OS — CID 46393435

IUPAC1-(azepan-1-yl)-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone
SMILESCc1ccc(-c2csc(-c3cccn3CC(=O)N3CCCCCC3)n2)cc1
InChIInChI=1S/C22H25N3OS/c1-17-8-10-18(11-9-17)19-16-27-22(23-19)20-7-6-14-25(20)15-21(26)24-12-4-2-3-5-13-24/h6-11,14,16H,2-5,12-13,15H2,1H3
InChIKeyAUQPDWSMEUGVDE-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.99
Rot. Bonds4

About 1-(azepan-1-yl)-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone

1-(azepan-1-yl)-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone (PubChem CID 46393435) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone
PubChem CID46393435
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name1-(azepan-1-yl)-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone
SMILESCc1ccc(-c2csc(-c3cccn3CC(=O)N3CCCCCC3)n2)cc1
InChIInChI=1S/C22H25N3OS/c1-17-8-10-18(11-9-17)19-16-27-22(23-19)20-7-6-14-25(20)15-21(26)24-12-4-2-3-5-13-24/h6-11,14,16H,2-5,12-13,15H2,1H3
InChIKeyAUQPDWSMEUGVDE-UHFFFAOYSA-N
XLogP4.99
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-1-morpholin-4-ylethanone
CID 53037463
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone
CID 50837077
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone
CID 50837034
N-cyclohexyl-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetamide
CID 50836966
N,N-diethyl-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetamide
CID 53037462
2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 46393441
N-(4-fluorophenyl)-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetamide
CID 50837010
2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 53131994
2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-N-(4-methyl-2-pyridinyl)acetamide
CID 50836356
N-(2-methoxy-5-methylphenyl)-2-[2-(4-phenyl-1,3-thiazol-2-yl)pyrrol-1-yl]acetamide
CID 53037423
2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-N-cyclopropylacetamide
CID 53037477
N-benzyl-2-[2-(4-phenyl-1,3-thiazol-2-yl)pyrrol-1-yl]acetamide
CID 50837140

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone (CID 46393435) is 1-(azepan-1-yl)-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone is Cc1ccc(-c2csc(-c3cccn3CC(=O)N3CCCCCC3)n2)cc1.
What is the InChIKey of 1-(azepan-1-yl)-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone?
The InChIKey is AUQPDWSMEUGVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-17-8-10-18(11-9-17)19-16-27-22(23-19)20-7-6-14-25(20)15-21(26)24-12-4-2-3-5-13-24/h6-11,14,16H,2-5,12-13,15H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone?
1-(azepan-1-yl)-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone has a molecular weight of 379.53 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]ethanone is sourced from PubChem (CID 46393435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).