N-[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide

C21H27N3O3S — CID 24516673

IUPACN-[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCN(Cc1ccc(N2CCOCC2)cc1)C(=O)CCCNC(=O)c1ccsc1
InChIInChI=1S/C21H27N3O3S/c1-23(20(25)3-2-9-22-21(26)18-8-14-28-16-18)15-17-4-6-19(7-5-17)24-10-12-27-13-11-24/h4-8,14,16H,2-3,9-13,15H2,1H3,(H,22,26)
InChIKeyVYPDDUDKYSVSMH-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.75
Rot. Bonds8

About N-[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 24516673) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID24516673
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCN(Cc1ccc(N2CCOCC2)cc1)C(=O)CCCNC(=O)c1ccsc1
InChIInChI=1S/C21H27N3O3S/c1-23(20(25)3-2-9-22-21(26)18-8-14-28-16-18)15-17-4-6-19(7-5-17)24-10-12-27-13-11-24/h4-8,14,16H,2-3,9-13,15H2,1H3,(H,22,26)
InChIKeyVYPDDUDKYSVSMH-UHFFFAOYSA-N
XLogP2.75
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.75
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-4-oxobutyl]benzamide
CID 134013164
N-[4-[(4-bromophenyl)methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 78802835
N-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 78803151
N-[3-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-3-oxopropyl]thiophene-3-carboxamide
CID 55375880
N-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxopropyl]thiophene-3-carboxamide
CID 78803022
1-[2-[methyl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetyl]piperidine-4-carboxylic acid
CID 119236446
4-(3,4-dichlorophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 55826912
6-acetamido-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]hexanamide
CID 39490122
N-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 18164911
N-[3-(3-morpholin-4-ylanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 55951920
N-[4-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-4-oxobutyl]thiophene-2-carboxamide
CID 55364615
N-[3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropyl]thiophene-3-carboxamide
CID 18113918

Frequently Asked Questions

What is the IUPAC name of N-[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide (CID 24516673) is N-[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide is CN(Cc1ccc(N2CCOCC2)cc1)C(=O)CCCNC(=O)c1ccsc1.
What is the InChIKey of N-[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is VYPDDUDKYSVSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-23(20(25)3-2-9-22-21(26)18-8-14-28-16-18)15-17-4-6-19(7-5-17)24-10-12-27-13-11-24/h4-8,14,16H,2-3,9-13,15H2,1H3,(H,22,26).
What are the key properties of N-[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 401.53 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 24516673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).