4-morpholin-4-yl-6-[8-[[4-(2-phenylethyl)piperazin-2-yl]amino]phenoxathiin-4-yl]-1H-pyridin-2-one

C33H35N5O3S — CID 121394066

IUPAC4-morpholin-4-yl-6-[8-[[4-(2-phenylethyl)piperazin-2-yl]amino]phenoxathiin-4-yl]-1H-pyridin-2-one
SMILESO=c1cc(N2CCOCC2)cc(-c2cccc3c2Oc2ccc(NC4CN(CCc5ccccc5)CCN4)cc2S3)[nH]1
InChIInChI=1S/C33H35N5O3S/c39-32-21-25(38-15-17-40-18-16-38)20-27(36-32)26-7-4-8-29-33(26)41-28-10-9-24(19-30(28)42-29)35-31-22-37(14-12-34-31)13-11-23-5-2-1-3-6-23/h1-10,19-21,31,34-35H,11-18,22H2,(H,36,39)
InChIKeyUXVWSJQEPHLRNU-UHFFFAOYSA-N
MW581.74 g/mol
LogP5.02
Rot. Bonds7

About 4-morpholin-4-yl-6-[8-[[4-(2-phenylethyl)piperazin-2-yl]amino]phenoxathiin-4-yl]-1H-pyridin-2-one

4-morpholin-4-yl-6-[8-[[4-(2-phenylethyl)piperazin-2-yl]amino]phenoxathiin-4-yl]-1H-pyridin-2-one (PubChem CID 121394066) has the molecular formula C33H35N5O3S and a molecular weight of 581.74 g/mol. Its IUPAC name is 4-morpholin-4-yl-6-[8-[[4-(2-phenylethyl)piperazin-2-yl]amino]phenoxathiin-4-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-morpholin-4-yl-6-[8-[[4-(2-phenylethyl)piperazin-2-yl]amino]phenoxathiin-4-yl]-1H-pyridin-2-one
PubChem CID121394066
Molecular FormulaC33H35N5O3S
Molecular Weight581.74 g/mol
Exact Mass581.25
IUPAC Name4-morpholin-4-yl-6-[8-[[4-(2-phenylethyl)piperazin-2-yl]amino]phenoxathiin-4-yl]-1H-pyridin-2-one
SMILESO=c1cc(N2CCOCC2)cc(-c2cccc3c2Oc2ccc(NC4CN(CCc5ccccc5)CCN4)cc2S3)[nH]1
InChIInChI=1S/C33H35N5O3S/c39-32-21-25(38-15-17-40-18-16-38)20-27(36-32)26-7-4-8-29-33(26)41-28-10-9-24(19-30(28)42-29)35-31-22-37(14-12-34-31)13-11-23-5-2-1-3-6-23/h1-10,19-21,31,34-35H,11-18,22H2,(H,36,39)
InChIKeyUXVWSJQEPHLRNU-UHFFFAOYSA-N
XLogP5.02
TPSA81.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-6-[8-[[4-(2-phenylethyl)piperazin-2-yl]amino]phenoxathiin-4-yl]-1H-pyridin-2-one?
The IUPAC name of 4-morpholin-4-yl-6-[8-[[4-(2-phenylethyl)piperazin-2-yl]amino]phenoxathiin-4-yl]-1H-pyridin-2-one (CID 121394066) is 4-morpholin-4-yl-6-[8-[[4-(2-phenylethyl)piperazin-2-yl]amino]phenoxathiin-4-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-morpholin-4-yl-6-[8-[[4-(2-phenylethyl)piperazin-2-yl]amino]phenoxathiin-4-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-morpholin-4-yl-6-[8-[[4-(2-phenylethyl)piperazin-2-yl]amino]phenoxathiin-4-yl]-1H-pyridin-2-one is O=c1cc(N2CCOCC2)cc(-c2cccc3c2Oc2ccc(NC4CN(CCc5ccccc5)CCN4)cc2S3)[nH]1.
What is the InChIKey of 4-morpholin-4-yl-6-[8-[[4-(2-phenylethyl)piperazin-2-yl]amino]phenoxathiin-4-yl]-1H-pyridin-2-one?
The InChIKey is UXVWSJQEPHLRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3S/c39-32-21-25(38-15-17-40-18-16-38)20-27(36-32)26-7-4-8-29-33(26)41-28-10-9-24(19-30(28)42-29)35-31-22-37(14-12-34-31)13-11-23-5-2-1-3-6-23/h1-10,19-21,31,34-35H,11-18,22H2,(H,36,39).
What are the key properties of 4-morpholin-4-yl-6-[8-[[4-(2-phenylethyl)piperazin-2-yl]amino]phenoxathiin-4-yl]-1H-pyridin-2-one?
4-morpholin-4-yl-6-[8-[[4-(2-phenylethyl)piperazin-2-yl]amino]phenoxathiin-4-yl]-1H-pyridin-2-one has a molecular weight of 581.74 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-6-[8-[[4-(2-phenylethyl)piperazin-2-yl]amino]phenoxathiin-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 121394066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).