N-(3-methylphenyl)-2-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]acetamide

C21H22N4O2S — CID 9209264

IUPACN-(3-methylphenyl)-2-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]acetamide
SMILESCc1cccc(NC(=O)Cc2nc(-c3c[nH]c(C(=O)N4CCCC4)c3)cs2)c1
InChIInChI=1S/C21H22N4O2S/c1-14-5-4-6-16(9-14)23-19(26)11-20-24-18(13-28-20)15-10-17(22-12-15)21(27)25-7-2-3-8-25/h4-6,9-10,12-13,22H,2-3,7-8,11H2,1H3,(H,23,26)
InChIKeyVLCUAJSUKKDODH-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.86
Rot. Bonds5

About N-(3-methylphenyl)-2-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]acetamide

N-(3-methylphenyl)-2-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]acetamide (PubChem CID 9209264) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]acetamide
PubChem CID9209264
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-(3-methylphenyl)-2-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]acetamide
SMILESCc1cccc(NC(=O)Cc2nc(-c3c[nH]c(C(=O)N4CCCC4)c3)cs2)c1
InChIInChI=1S/C21H22N4O2S/c1-14-5-4-6-16(9-14)23-19(26)11-20-24-18(13-28-20)15-10-17(22-12-15)21(27)25-7-2-3-8-25/h4-6,9-10,12-13,22H,2-3,7-8,11H2,1H3,(H,23,26)
InChIKeyVLCUAJSUKKDODH-UHFFFAOYSA-N
XLogP3.86
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(3-methylphenyl)-2-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]acetamide (CID 9209264) is N-(3-methylphenyl)-2-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]acetamide is Cc1cccc(NC(=O)Cc2nc(-c3c[nH]c(C(=O)N4CCCC4)c3)cs2)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is VLCUAJSUKKDODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14-5-4-6-16(9-14)23-19(26)11-20-24-18(13-28-20)15-10-17(22-12-15)21(27)25-7-2-3-8-25/h4-6,9-10,12-13,22H,2-3,7-8,11H2,1H3,(H,23,26).
What are the key properties of N-(3-methylphenyl)-2-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]acetamide?
N-(3-methylphenyl)-2-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 394.50 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 9209264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).