2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]pyrrole-3-carboxamide

C23H28N4O2S — CID 166181839

IUPAC2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(-n2c(C)cc(C(=O)Nc3ccc(CN4CCSCC4)cc3C)c2C)no1
InChIInChI=1S/C23H28N4O2S/c1-15-11-19(14-26-7-9-30-10-8-26)5-6-21(15)24-23(28)20-12-16(2)27(18(20)4)22-13-17(3)29-25-22/h5-6,11-13H,7-10,14H2,1-4H3,(H,24,28)
InChIKeyWGPUCWVTCPAYKR-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.50
Rot. Bonds5

About 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]pyrrole-3-carboxamide

2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 166181839) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]pyrrole-3-carboxamide
PubChem CID166181839
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(-n2c(C)cc(C(=O)Nc3ccc(CN4CCSCC4)cc3C)c2C)no1
InChIInChI=1S/C23H28N4O2S/c1-15-11-19(14-26-7-9-30-10-8-26)5-6-21(15)24-23(28)20-12-16(2)27(18(20)4)22-13-17(3)29-25-22/h5-6,11-13H,7-10,14H2,1-4H3,(H,24,28)
InChIKeyWGPUCWVTCPAYKR-UHFFFAOYSA-N
XLogP4.50
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cyclopropylmethylamino)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 119869911
N-(5-chloro-2-morpholin-4-ylphenyl)-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
CID 78836494
2-[3-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 119230593
2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 146085521
N-[[4-(dimethylamino)phenyl]methyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
CID 30186519
2-(2-methoxyethylamino)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]acetamide;dihydrochloride
CID 119869930
N-[2-(4-aminophenyl)ethyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide;hydrochloride
CID 119548480
N-[[4-(ethylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
CID 78876617
2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-phenylmethoxypyrrole-3-carboxamide
CID 32580386
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 7904842
2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-3-carboxamide
CID 86822218
2,5-dimethyl-N-(2-methylbutan-2-yl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
CID 86930292

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]pyrrole-3-carboxamide (CID 166181839) is 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]pyrrole-3-carboxamide is Cc1cc(-n2c(C)cc(C(=O)Nc3ccc(CN4CCSCC4)cc3C)c2C)no1.
What is the InChIKey of 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is WGPUCWVTCPAYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-15-11-19(14-26-7-9-30-10-8-26)5-6-21(15)24-23(28)20-12-16(2)27(18(20)4)22-13-17(3)29-25-22/h5-6,11-13H,7-10,14H2,1-4H3,(H,24,28).
What are the key properties of 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]pyrrole-3-carboxamide?
2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 166181839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).