N-methyl-2-[[1-[2-[4-[4-[2-(2-morpholin-4-ylethoxy)ethoxy]butanoylamino]phenyl]ethynyl]-3H-isoindol-5-yl]sulfanyl]benzamide

C36H40N4O5S — CID 161179671

IUPACN-methyl-2-[[1-[2-[4-[4-[2-(2-morpholin-4-ylethoxy)ethoxy]butanoylamino]phenyl]ethynyl]-3H-isoindol-5-yl]sulfanyl]benzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(c1)CN=C2C#Cc1ccc(NC(=O)CCCOCCOCCN2CCOCC2)cc1
InChIInChI=1S/C36H40N4O5S/c1-37-36(42)32-5-2-3-6-34(32)46-30-13-14-31-28(25-30)26-38-33(31)15-10-27-8-11-29(12-9-27)39-35(41)7-4-19-43-23-24-45-22-18-40-16-20-44-21-17-40/h2-3,5-6,8-9,11-14,25H,4,7,16-24,26H2,1H3,(H,37,42)(H,39,41)
InChIKeyUSGWVBXKRMSOEH-UHFFFAOYSA-N
MW640.81 g/mol
LogP4.64
Rot. Bonds14

About N-methyl-2-[[1-[2-[4-[4-[2-(2-morpholin-4-ylethoxy)ethoxy]butanoylamino]phenyl]ethynyl]-3H-isoindol-5-yl]sulfanyl]benzamide

N-methyl-2-[[1-[2-[4-[4-[2-(2-morpholin-4-ylethoxy)ethoxy]butanoylamino]phenyl]ethynyl]-3H-isoindol-5-yl]sulfanyl]benzamide (PubChem CID 161179671) has the molecular formula C36H40N4O5S and a molecular weight of 640.81 g/mol. Its IUPAC name is N-methyl-2-[[1-[2-[4-[4-[2-(2-morpholin-4-ylethoxy)ethoxy]butanoylamino]phenyl]ethynyl]-3H-isoindol-5-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-methyl-2-[[1-[2-[4-[4-[2-(2-morpholin-4-ylethoxy)ethoxy]butanoylamino]phenyl]ethynyl]-3H-isoindol-5-yl]sulfanyl]benzamide
PubChem CID161179671
Molecular FormulaC36H40N4O5S
Molecular Weight640.81 g/mol
Exact Mass640.27
IUPAC NameN-methyl-2-[[1-[2-[4-[4-[2-(2-morpholin-4-ylethoxy)ethoxy]butanoylamino]phenyl]ethynyl]-3H-isoindol-5-yl]sulfanyl]benzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(c1)CN=C2C#Cc1ccc(NC(=O)CCCOCCOCCN2CCOCC2)cc1
InChIInChI=1S/C36H40N4O5S/c1-37-36(42)32-5-2-3-6-34(32)46-30-13-14-31-28(25-30)26-38-33(31)15-10-27-8-11-29(12-9-27)39-35(41)7-4-19-43-23-24-45-22-18-40-16-20-44-21-17-40/h2-3,5-6,8-9,11-14,25H,4,7,16-24,26H2,1H3,(H,37,42)(H,39,41)
InChIKeyUSGWVBXKRMSOEH-UHFFFAOYSA-N
XLogP4.64
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.81
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(difluoromethylsulfanyl)phenyl]-3-morpholin-4-ylpropanamide
CID 136580272
3-(4-methylpiperazin-1-yl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide
CID 10578002
N-(4-aminophenyl)-4-morpholin-4-ylbutanamide
CID 16779642
N-(4-cyanophenyl)-3-(1,4-oxazepan-4-yl)propanamide
CID 62058920
N-(9H-carbazol-2-yl)-4-morpholin-4-ylbutanamide
CID 91294908
2-methyl-N-[2-(2-morpholin-4-ylethoxy)ethyl]benzamide
CID 166586197
N-[3-(3,4-dihydrophthalazin-1-yl)phenyl]-4-morpholin-4-ylbutanamide
CID 139905676
4-(4-tert-butylphenoxy)-N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]butanamide
CID 16612050
5-(dodecanoylamino)-N-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 42751410
N-(4-ethynylphenyl)-4-[2-(2-hydroxyethoxy)ethoxy]butanamide
CID 162035650
N-[4-(aminomethyl)phenyl]-3-morpholin-4-ylpropanamide
CID 16779088
N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]naphthalene-1-carboxamide
CID 60536022

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[1-[2-[4-[4-[2-(2-morpholin-4-ylethoxy)ethoxy]butanoylamino]phenyl]ethynyl]-3H-isoindol-5-yl]sulfanyl]benzamide?
The IUPAC name of N-methyl-2-[[1-[2-[4-[4-[2-(2-morpholin-4-ylethoxy)ethoxy]butanoylamino]phenyl]ethynyl]-3H-isoindol-5-yl]sulfanyl]benzamide (CID 161179671) is N-methyl-2-[[1-[2-[4-[4-[2-(2-morpholin-4-ylethoxy)ethoxy]butanoylamino]phenyl]ethynyl]-3H-isoindol-5-yl]sulfanyl]benzamide.
What is the SMILES notation for N-methyl-2-[[1-[2-[4-[4-[2-(2-morpholin-4-ylethoxy)ethoxy]butanoylamino]phenyl]ethynyl]-3H-isoindol-5-yl]sulfanyl]benzamide?
The canonical SMILES for N-methyl-2-[[1-[2-[4-[4-[2-(2-morpholin-4-ylethoxy)ethoxy]butanoylamino]phenyl]ethynyl]-3H-isoindol-5-yl]sulfanyl]benzamide is CNC(=O)c1ccccc1Sc1ccc2c(c1)CN=C2C#Cc1ccc(NC(=O)CCCOCCOCCN2CCOCC2)cc1.
What is the InChIKey of N-methyl-2-[[1-[2-[4-[4-[2-(2-morpholin-4-ylethoxy)ethoxy]butanoylamino]phenyl]ethynyl]-3H-isoindol-5-yl]sulfanyl]benzamide?
The InChIKey is USGWVBXKRMSOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O5S/c1-37-36(42)32-5-2-3-6-34(32)46-30-13-14-31-28(25-30)26-38-33(31)15-10-27-8-11-29(12-9-27)39-35(41)7-4-19-43-23-24-45-22-18-40-16-20-44-21-17-40/h2-3,5-6,8-9,11-14,25H,4,7,16-24,26H2,1H3,(H,37,42)(H,39,41).
What are the key properties of N-methyl-2-[[1-[2-[4-[4-[2-(2-morpholin-4-ylethoxy)ethoxy]butanoylamino]phenyl]ethynyl]-3H-isoindol-5-yl]sulfanyl]benzamide?
N-methyl-2-[[1-[2-[4-[4-[2-(2-morpholin-4-ylethoxy)ethoxy]butanoylamino]phenyl]ethynyl]-3H-isoindol-5-yl]sulfanyl]benzamide has a molecular weight of 640.81 g/mol, XLogP of 4.64, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[1-[2-[4-[4-[2-(2-morpholin-4-ylethoxy)ethoxy]butanoylamino]phenyl]ethynyl]-3H-isoindol-5-yl]sulfanyl]benzamide is sourced from PubChem (CID 161179671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).