N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide

C27H31N3O3S — CID 55966910

IUPACN-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
SMILESCN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1cccc(NC(=O)CCCc2cccs2)c1
InChIInChI=1S/C27H31N3O3S/c1-29(20-21-10-12-24(13-11-21)30-14-16-33-17-15-30)27(32)22-5-2-6-23(19-22)28-26(31)9-3-7-25-8-4-18-34-25/h2,4-6,8,10-13,18-19H,3,7,9,14-17,20H2,1H3,(H,28,31)
InChIKeyQKYHZPBTZXNRRZ-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.82
Rot. Bonds9

About N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide

N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide (PubChem CID 55966910) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide.

Molecular Properties

Compound NameN-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
PubChem CID55966910
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC NameN-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
SMILESCN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1cccc(NC(=O)CCCc2cccs2)c1
InChIInChI=1S/C27H31N3O3S/c1-29(20-21-10-12-24(13-11-21)30-14-16-33-17-15-30)27(32)22-5-2-6-23(19-22)28-26(31)9-3-7-25-8-4-18-34-25/h2,4-6,8,10-13,18-19H,3,7,9,14-17,20H2,1H3,(H,28,31)
InChIKeyQKYHZPBTZXNRRZ-UHFFFAOYSA-N
XLogP4.82
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 26973149
N-[3-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
CID 55967041
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3-(propanoylamino)benzamide
CID 55833793
N-[3-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
CID 55966949
N-(3-benzoylphenyl)-4-thiophen-2-ylbutanamide
CID 47092796
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 55967288
N-methyl-3-(methylsulfonylmethyl)-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 26973012
2-[methyl(thiophen-2-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8592090
N-(2-amino-2-methylpropyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride
CID 119629762
N-(2-methyl-5-morpholin-4-ylphenyl)-3-thiophen-2-ylpropanamide
CID 110362509
N-[(4-methylsulfonylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 55961656
1-[3-(4-thiophen-2-ylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid
CID 119355077

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide?
The IUPAC name of N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide (CID 55966910) is N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide.
What is the SMILES notation for N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide?
The canonical SMILES for N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide is CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1cccc(NC(=O)CCCc2cccs2)c1.
What is the InChIKey of N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide?
The InChIKey is QKYHZPBTZXNRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-29(20-21-10-12-24(13-11-21)30-14-16-33-17-15-30)27(32)22-5-2-6-23(19-22)28-26(31)9-3-7-25-8-4-18-34-25/h2,4-6,8,10-13,18-19H,3,7,9,14-17,20H2,1H3,(H,28,31).
What are the key properties of N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide?
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide has a molecular weight of 477.63 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide is sourced from PubChem (CID 55966910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).