3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide

C35H38N4O5S — CID 71819013

IUPAC3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide
SMILESO=C(CCN1CCCN(CCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIInChI=1S/C35H38N4O5S/c40-20-17-38-13-4-12-37(15-16-38)14-11-31(42)36-28-10-9-25(35-33(28)27-5-1-2-8-30(27)45-35)24-6-3-7-26-29(41)23-32(44-34(24)26)39-18-21-43-22-19-39/h1-3,5-10,23,40H,4,11-22H2,(H,36,42)
InChIKeyJTIYVAMZTRDFTL-UHFFFAOYSA-N
MW626.78 g/mol
LogP4.99
Rot. Bonds8

About 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide

3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide (PubChem CID 71819013) has the molecular formula C35H38N4O5S and a molecular weight of 626.78 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide
PubChem CID71819013
Molecular FormulaC35H38N4O5S
Molecular Weight626.78 g/mol
Exact Mass626.26
IUPAC Name3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide
SMILESO=C(CCN1CCCN(CCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIInChI=1S/C35H38N4O5S/c40-20-17-38-13-4-12-37(15-16-38)14-11-31(42)36-28-10-9-25(35-33(28)27-5-1-2-8-30(27)45-35)24-6-3-7-26-29(41)23-32(44-34(24)26)39-18-21-43-22-19-39/h1-3,5-10,23,40H,4,11-22H2,(H,36,42)
InChIKeyJTIYVAMZTRDFTL-UHFFFAOYSA-N
XLogP4.99
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.78
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide
CID 71818726
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide
CID 71818872
N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-3-(3-morpholin-4-ylpropylamino)propanamide
CID 71819014
2-(2-hydroxyethylamino)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
CID 71817380
2-chloro-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide
CID 59752259
8-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]dibenzothiophen-4-yl]-2-morpholin-4-ylchromen-4-one
CID 25169995
2-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]oxyacetic acid
CID 59752265
4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophene-1-diazonium
CID 58285123
2-(azepan-1-yl)-N-[1-(2-morpholin-4-yl-4-oxochromen-8-yl)-9H-fluoren-4-yl]acetamide
CID 59335368
2-(4-methylpiperazin-1-yl)-N-[1-(2-morpholin-4-yl-4-oxochromen-8-yl)-9H-fluoren-4-yl]acetamide
CID 59335360
8-(9-hydroxydibenzothiophen-4-yl)-2-morpholin-4-ylchromen-4-one
CID 54757264
3-(dimethylamino)-N-[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl]propanamide
CID 68761027

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide?
The IUPAC name of 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide (CID 71819013) is 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide?
The canonical SMILES for 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide is O=C(CCN1CCCN(CCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12.
What is the InChIKey of 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide?
The InChIKey is JTIYVAMZTRDFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O5S/c40-20-17-38-13-4-12-37(15-16-38)14-11-31(42)36-28-10-9-25(35-33(28)27-5-1-2-8-30(27)45-35)24-6-3-7-26-29(41)23-32(44-34(24)26)39-18-21-43-22-19-39/h1-3,5-10,23,40H,4,11-22H2,(H,36,42).
What are the key properties of 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide?
3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide has a molecular weight of 626.78 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]propanamide is sourced from PubChem (CID 71819013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).