1-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]piperazin-2-one

C30H34N4O3S — CID 24831301

IUPAC1-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]piperazin-2-one
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4cccc(CN5CCNCC5=O)c4)c3)c2C1
InChIInChI=1S/C30H34N4O3S/c1-30(2)16-23-27(29(33-10-12-37-13-11-33)38-28(23)25(35)17-30)22-6-7-32-24(15-22)21-5-3-4-20(14-21)19-34-9-8-31-18-26(34)36/h3-7,14-15,31H,8-13,16-19H2,1-2H3
InChIKeyAUGZDVWHQAVNRR-UHFFFAOYSA-N
MW530.69 g/mol
LogP4.40
Rot. Bonds5

About 1-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]piperazin-2-one

1-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]piperazin-2-one (PubChem CID 24831301) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is 1-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name1-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]piperazin-2-one
PubChem CID24831301
Molecular FormulaC30H34N4O3S
Molecular Weight530.69 g/mol
Exact Mass530.24
IUPAC Name1-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]piperazin-2-one
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4cccc(CN5CCNCC5=O)c4)c3)c2C1
InChIInChI=1S/C30H34N4O3S/c1-30(2)16-23-27(29(33-10-12-37-13-11-33)38-28(23)25(35)17-30)22-6-7-32-24(15-22)21-5-3-4-20(14-21)19-34-9-8-31-18-26(34)36/h3-7,14-15,31H,8-13,16-19H2,1-2H3
InChIKeyAUGZDVWHQAVNRR-UHFFFAOYSA-N
XLogP4.40
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]piperazin-2-one?
The IUPAC name of 1-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]piperazin-2-one (CID 24831301) is 1-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 1-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]piperazin-2-one?
The canonical SMILES for 1-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]piperazin-2-one is CC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4cccc(CN5CCNCC5=O)c4)c3)c2C1.
What is the InChIKey of 1-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]piperazin-2-one?
The InChIKey is AUGZDVWHQAVNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3S/c1-30(2)16-23-27(29(33-10-12-37-13-11-33)38-28(23)25(35)17-30)22-6-7-32-24(15-22)21-5-3-4-20(14-21)19-34-9-8-31-18-26(34)36/h3-7,14-15,31H,8-13,16-19H2,1-2H3.
What are the key properties of 1-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]piperazin-2-one?
1-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]piperazin-2-one has a molecular weight of 530.69 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 24831301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).