phenoxathiin-2-yl-[3-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

C25H24N4O3S — CID 66840391

IUPACphenoxathiin-2-yl-[3-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)Sc1ccccc1O2)N1CC(N2CCN(C(=O)c3ccc[nH]3)CC2)C1
InChIInChI=1S/C25H24N4O3S/c30-24(17-7-8-21-23(14-17)33-22-6-2-1-5-20(22)32-21)29-15-18(16-29)27-10-12-28(13-11-27)25(31)19-4-3-9-26-19/h1-9,14,18,26H,10-13,15-16H2
InChIKeyAPCBLCFESKDGSF-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.55
Rot. Bonds3

About phenoxathiin-2-yl-[3-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

phenoxathiin-2-yl-[3-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 66840391) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is phenoxathiin-2-yl-[3-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Namephenoxathiin-2-yl-[3-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
PubChem CID66840391
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Namephenoxathiin-2-yl-[3-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)Sc1ccccc1O2)N1CC(N2CCN(C(=O)c3ccc[nH]3)CC2)C1
InChIInChI=1S/C25H24N4O3S/c30-24(17-7-8-21-23(14-17)33-22-6-2-1-5-20(22)32-21)29-15-18(16-29)27-10-12-28(13-11-27)25(31)19-4-3-9-26-19/h1-9,14,18,26H,10-13,15-16H2
InChIKeyAPCBLCFESKDGSF-UHFFFAOYSA-N
XLogP3.55
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-phenylphenyl)-[4-[1-(1H-pyrrole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone
CID 66840199
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110815094
(4-chlorophenyl)-[3-hydroxy-4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 68517530
[1-(6-methyl-3-pyridinyl)indol-5-yl]-[3-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 71231955
(3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110815197
1-benzothiophen-5-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 70771514
5-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 110815622
[4-[1-(4-aminobenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 59625892
(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808412
(4-fluoro-3-methylphenyl)-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110814912
(3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816676
(4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808135

Frequently Asked Questions

What is the IUPAC name of phenoxathiin-2-yl-[3-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The IUPAC name of phenoxathiin-2-yl-[3-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 66840391) is phenoxathiin-2-yl-[3-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for phenoxathiin-2-yl-[3-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for phenoxathiin-2-yl-[3-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is O=C(c1ccc2c(c1)Sc1ccccc1O2)N1CC(N2CCN(C(=O)c3ccc[nH]3)CC2)C1.
What is the InChIKey of phenoxathiin-2-yl-[3-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The InChIKey is APCBLCFESKDGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c30-24(17-7-8-21-23(14-17)33-22-6-2-1-5-20(22)32-21)29-15-18(16-29)27-10-12-28(13-11-27)25(31)19-4-3-9-26-19/h1-9,14,18,26H,10-13,15-16H2.
What are the key properties of phenoxathiin-2-yl-[3-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
phenoxathiin-2-yl-[3-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 460.56 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenoxathiin-2-yl-[3-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 66840391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).