N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-[4-[2-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]acetamide

C37H41N5O5S — CID 25172264

IUPACN-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-[4-[2-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]acetamide
SMILESCC(C)NCC(=O)CN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIInChI=1S/C37H41N5O5S/c1-24(2)38-21-25(43)22-40-12-14-41(15-13-40)23-33(45)39-30-11-10-27(37-35(30)29-6-3-4-9-32(29)48-37)26-7-5-8-28-31(44)20-34(47-36(26)28)42-16-18-46-19-17-42/h3-11,20,24,38H,12-19,21-23H2,1-2H3,(H,39,45)
InChIKeyNTVJEGQCYOTZKO-UHFFFAOYSA-N
MW667.83 g/mol
LogP4.79
Rot. Bonds10

About N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-[4-[2-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]acetamide

N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-[4-[2-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]acetamide (PubChem CID 25172264) has the molecular formula C37H41N5O5S and a molecular weight of 667.83 g/mol. Its IUPAC name is N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-[4-[2-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-[4-[2-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]acetamide
PubChem CID25172264
Molecular FormulaC37H41N5O5S
Molecular Weight667.83 g/mol
Exact Mass667.28
IUPAC NameN-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-[4-[2-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]acetamide
SMILESCC(C)NCC(=O)CN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIInChI=1S/C37H41N5O5S/c1-24(2)38-21-25(43)22-40-12-14-41(15-13-40)23-33(45)39-30-11-10-27(37-35(30)29-6-3-4-9-32(29)48-37)26-7-5-8-28-31(44)20-34(47-36(26)28)42-16-18-46-19-17-42/h3-11,20,24,38H,12-19,21-23H2,1-2H3,(H,39,45)
InChIKeyNTVJEGQCYOTZKO-UHFFFAOYSA-N
XLogP4.79
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.83
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-[4-[2-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-[4-[2-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]acetamide (CID 25172264) is N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-[4-[2-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-[4-[2-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-[4-[2-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]acetamide is CC(C)NCC(=O)CN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1.
What is the InChIKey of N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-[4-[2-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]acetamide?
The InChIKey is NTVJEGQCYOTZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O5S/c1-24(2)38-21-25(43)22-40-12-14-41(15-13-40)23-33(45)39-30-11-10-27(37-35(30)29-6-3-4-9-32(29)48-37)26-7-5-8-28-31(44)20-34(47-36(26)28)42-16-18-46-19-17-42/h3-11,20,24,38H,12-19,21-23H2,1-2H3,(H,39,45).
What are the key properties of N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-[4-[2-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]acetamide?
N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-[4-[2-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]acetamide has a molecular weight of 667.83 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-[4-[2-oxo-3-(propan-2-ylamino)propyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 25172264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).