N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-4-ethyl-6-thiophen-2-ylcyclohepta-1,4,6-triene-1-carboxamide

C36H40N4O4S — CID 123146907

IUPACN-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-4-ethyl-6-thiophen-2-ylcyclohepta-1,4,6-triene-1-carboxamide
SMILESCCC1=CC(c2cccs2)=CC(C(=O)Nc2cc(C(=O)Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)ccc2C)=CC1
InChIInChI=1S/C36H40N4O4S/c1-3-26-7-9-27(20-29(19-26)34-5-4-18-45-34)36(42)38-33-21-28(8-6-25(33)2)35(41)37-30-22-31(39-10-14-43-15-11-39)24-32(23-30)40-12-16-44-17-13-40/h4-6,8-9,18-24H,3,7,10-17H2,1-2H3,(H,37,41)(H,38,42)
InChIKeyIPFMNNNQTNWTGU-UHFFFAOYSA-N
MW624.81 g/mol
LogP6.67
Rot. Bonds8

About N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-4-ethyl-6-thiophen-2-ylcyclohepta-1,4,6-triene-1-carboxamide

N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-4-ethyl-6-thiophen-2-ylcyclohepta-1,4,6-triene-1-carboxamide (PubChem CID 123146907) has the molecular formula C36H40N4O4S and a molecular weight of 624.81 g/mol. Its IUPAC name is N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-4-ethyl-6-thiophen-2-ylcyclohepta-1,4,6-triene-1-carboxamide.

Molecular Properties

Compound NameN-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-4-ethyl-6-thiophen-2-ylcyclohepta-1,4,6-triene-1-carboxamide
PubChem CID123146907
Molecular FormulaC36H40N4O4S
Molecular Weight624.81 g/mol
Exact Mass624.28
IUPAC NameN-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-4-ethyl-6-thiophen-2-ylcyclohepta-1,4,6-triene-1-carboxamide
SMILESCCC1=CC(c2cccs2)=CC(C(=O)Nc2cc(C(=O)Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)ccc2C)=CC1
InChIInChI=1S/C36H40N4O4S/c1-3-26-7-9-27(20-29(19-26)34-5-4-18-45-34)36(42)38-33-21-28(8-6-25(33)2)35(41)37-30-22-31(39-10-14-43-15-11-39)24-32(23-30)40-12-16-44-17-13-40/h4-6,8-9,18-24H,3,7,10-17H2,1-2H3,(H,37,41)(H,38,42)
InChIKeyIPFMNNNQTNWTGU-UHFFFAOYSA-N
XLogP6.67
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.81
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-4-ethyl-6-thiophen-2-ylcyclohepta-1,4,6-triene-1-carboxamide with MolForge

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Related Compounds

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N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide
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N-(4-morpholin-4-ylphenyl)-3-thiophen-2-ylbenzamide
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N-(2-methyl-5-morpholin-4-ylphenyl)-3-thiophen-2-ylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-4-ethyl-6-thiophen-2-ylcyclohepta-1,4,6-triene-1-carboxamide?
The IUPAC name of N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-4-ethyl-6-thiophen-2-ylcyclohepta-1,4,6-triene-1-carboxamide (CID 123146907) is N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-4-ethyl-6-thiophen-2-ylcyclohepta-1,4,6-triene-1-carboxamide.
What is the SMILES notation for N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-4-ethyl-6-thiophen-2-ylcyclohepta-1,4,6-triene-1-carboxamide?
The canonical SMILES for N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-4-ethyl-6-thiophen-2-ylcyclohepta-1,4,6-triene-1-carboxamide is CCC1=CC(c2cccs2)=CC(C(=O)Nc2cc(C(=O)Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)ccc2C)=CC1.
What is the InChIKey of N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-4-ethyl-6-thiophen-2-ylcyclohepta-1,4,6-triene-1-carboxamide?
The InChIKey is IPFMNNNQTNWTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O4S/c1-3-26-7-9-27(20-29(19-26)34-5-4-18-45-34)36(42)38-33-21-28(8-6-25(33)2)35(41)37-30-22-31(39-10-14-43-15-11-39)24-32(23-30)40-12-16-44-17-13-40/h4-6,8-9,18-24H,3,7,10-17H2,1-2H3,(H,37,41)(H,38,42).
What are the key properties of N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-4-ethyl-6-thiophen-2-ylcyclohepta-1,4,6-triene-1-carboxamide?
N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-4-ethyl-6-thiophen-2-ylcyclohepta-1,4,6-triene-1-carboxamide has a molecular weight of 624.81 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-dimorpholin-4-ylphenyl)carbamoyl]-2-methylphenyl]-4-ethyl-6-thiophen-2-ylcyclohepta-1,4,6-triene-1-carboxamide is sourced from PubChem (CID 123146907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).