6-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one

C18H18N4O4 — CID 110815817

IUPAC6-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(Cc1ccc[nH]1)N1CCN(C(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C18H18N4O4/c23-16(11-13-2-1-5-19-13)21-6-8-22(9-7-21)17(24)12-3-4-14-15(10-12)26-18(25)20-14/h1-5,10,19H,6-9,11H2,(H,20,25)
InChIKeyGGOMAPSCRLZGKJ-UHFFFAOYSA-N
MW354.37 g/mol
LogP0.98
Rot. Bonds3

About 6-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one

6-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one (PubChem CID 110815817) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 6-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
PubChem CID110815817
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name6-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(Cc1ccc[nH]1)N1CCN(C(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C18H18N4O4/c23-16(11-13-2-1-5-19-13)21-6-8-22(9-7-21)17(24)12-3-4-14-15(10-12)26-18(25)20-14/h1-5,10,19H,6-9,11H2,(H,20,25)
InChIKeyGGOMAPSCRLZGKJ-UHFFFAOYSA-N
XLogP0.98
TPSA102.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-(2-phenylacetyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400141
5-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 110815753
6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 110400115
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400122
2-(1H-pyrrol-2-yl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]ethanone
CID 110815927
6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400153
N,N-diethyl-4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxamide
CID 110400164
6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110808610
3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile
CID 110400135
benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate
CID 110400161
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110808075
1-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110814766

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one (CID 110815817) is 6-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one is O=C(Cc1ccc[nH]1)N1CCN(C(=O)c2ccc3[nH]c(=O)oc3c2)CC1.
What is the InChIKey of 6-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is GGOMAPSCRLZGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c23-16(11-13-2-1-5-19-13)21-6-8-22(9-7-21)17(24)12-3-4-14-15(10-12)26-18(25)20-14/h1-5,10,19H,6-9,11H2,(H,20,25).
What are the key properties of 6-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
6-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 354.37 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 110815817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).