3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methyl-5-[3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]pyrazin-2-one

C33H35N5O3S — CID 157393421

IUPAC3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methyl-5-[3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]pyrazin-2-one
SMILESCN1CCN(C)[C@H](c2ccc(Nc3nc(-c4cccc(CC(=O)c5cc6c(s5)CCCC6)c4)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C33H35N5O3S/c1-36-15-16-37(2)32(40)30(36)22-11-13-25(14-12-22)34-31-33(41)38(3)20-26(35-31)23-9-6-7-21(17-23)18-27(39)29-19-24-8-4-5-10-28(24)42-29/h6-7,9,11-14,17,19-20,30H,4-5,8,10,15-16,18H2,1-3H3,(H,34,35)/t30-/m1/s1
InChIKeyFBTAXNPESGPQTH-SSEXGKCCSA-N
MW581.74 g/mol
LogP5.00
Rot. Bonds7

About 3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methyl-5-[3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]pyrazin-2-one

3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methyl-5-[3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]pyrazin-2-one (PubChem CID 157393421) has the molecular formula C33H35N5O3S and a molecular weight of 581.74 g/mol. Its IUPAC name is 3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methyl-5-[3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]pyrazin-2-one.

Molecular Properties

Compound Name3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methyl-5-[3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]pyrazin-2-one
PubChem CID157393421
Molecular FormulaC33H35N5O3S
Molecular Weight581.74 g/mol
Exact Mass581.25
IUPAC Name3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methyl-5-[3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]pyrazin-2-one
SMILESCN1CCN(C)[C@H](c2ccc(Nc3nc(-c4cccc(CC(=O)c5cc6c(s5)CCCC6)c4)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C33H35N5O3S/c1-36-15-16-37(2)32(40)30(36)22-11-13-25(14-12-22)34-31-33(41)38(3)20-26(35-31)23-9-6-7-21(17-23)18-27(39)29-19-24-8-4-5-10-28(24)42-29/h6-7,9,11-14,17,19-20,30H,4-5,8,10,15-16,18H2,1-3H3,(H,34,35)/t30-/m1/s1
InChIKeyFBTAXNPESGPQTH-SSEXGKCCSA-N
XLogP5.00
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methyl-5-[3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]pyrazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methyl-5-[3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]pyrazin-2-one?
The IUPAC name of 3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methyl-5-[3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]pyrazin-2-one (CID 157393421) is 3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methyl-5-[3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]pyrazin-2-one.
What is the SMILES notation for 3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methyl-5-[3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]pyrazin-2-one?
The canonical SMILES for 3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methyl-5-[3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]pyrazin-2-one is CN1CCN(C)[C@H](c2ccc(Nc3nc(-c4cccc(CC(=O)c5cc6c(s5)CCCC6)c4)cn(C)c3=O)cc2)C1=O.
What is the InChIKey of 3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methyl-5-[3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]pyrazin-2-one?
The InChIKey is FBTAXNPESGPQTH-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H35N5O3S/c1-36-15-16-37(2)32(40)30(36)22-11-13-25(14-12-22)34-31-33(41)38(3)20-26(35-31)23-9-6-7-21(17-23)18-27(39)29-19-24-8-4-5-10-28(24)42-29/h6-7,9,11-14,17,19-20,30H,4-5,8,10,15-16,18H2,1-3H3,(H,34,35)/t30-/m1/s1.
What are the key properties of 3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methyl-5-[3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]pyrazin-2-one?
3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methyl-5-[3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]pyrazin-2-one has a molecular weight of 581.74 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methyl-5-[3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]pyrazin-2-one is sourced from PubChem (CID 157393421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).