N-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxopropyl]thiophene-3-carboxamide

C18H23N3O2S — CID 78803022

IUPACN-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxopropyl]thiophene-3-carboxamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)CCNC(=O)c1ccsc1
InChIInChI=1S/C18H23N3O2S/c1-20(2)16-6-4-14(5-7-16)12-21(3)17(22)8-10-19-18(23)15-9-11-24-13-15/h4-7,9,11,13H,8,10,12H2,1-3H3,(H,19,23)
InChIKeyDNSTUFOEKSVTLA-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.59
Rot. Bonds7

About N-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxopropyl]thiophene-3-carboxamide

N-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxopropyl]thiophene-3-carboxamide (PubChem CID 78803022) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxopropyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxopropyl]thiophene-3-carboxamide
PubChem CID78803022
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameN-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxopropyl]thiophene-3-carboxamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)CCNC(=O)c1ccsc1
InChIInChI=1S/C18H23N3O2S/c1-20(2)16-6-4-14(5-7-16)12-21(3)17(22)8-10-19-18(23)15-9-11-24-13-15/h4-7,9,11,13H,8,10,12H2,1-3H3,(H,19,23)
InChIKeyDNSTUFOEKSVTLA-UHFFFAOYSA-N
XLogP2.59
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-[(4-bromophenyl)methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 78802835
N-[3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropyl]thiophene-3-carboxamide
CID 18113918
N-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 78803151
N-[3-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-3-oxopropyl]thiophene-3-carboxamide
CID 64511249
N-[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 24516673
N-[3-(N-benzylanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 24555383
N-[3-[methoxy(methyl)amino]-3-oxopropyl]thiophene-3-carboxamide
CID 60656257
N-[3-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino]-3-oxopropyl]thiophene-3-carboxamide
CID 64511381
N-[3-[3-aminopropyl(benzyl)amino]-3-oxopropyl]thiophene-3-carboxamide
CID 120648959
N-[3-[3-aminopropyl(benzyl)amino]-3-oxopropyl]thiophene-3-carboxamide;hydrochloride
CID 120648958
N-[3-[butan-2-yl(methyl)amino]-3-oxopropyl]thiophene-3-carboxamide
CID 134006121
N-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]thiophene-3-carboxamide
CID 78803647

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxopropyl]thiophene-3-carboxamide?
The IUPAC name of N-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxopropyl]thiophene-3-carboxamide (CID 78803022) is N-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxopropyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxopropyl]thiophene-3-carboxamide?
The canonical SMILES for N-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxopropyl]thiophene-3-carboxamide is CN(Cc1ccc(N(C)C)cc1)C(=O)CCNC(=O)c1ccsc1.
What is the InChIKey of N-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxopropyl]thiophene-3-carboxamide?
The InChIKey is DNSTUFOEKSVTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-20(2)16-6-4-14(5-7-16)12-21(3)17(22)8-10-19-18(23)15-9-11-24-13-15/h4-7,9,11,13H,8,10,12H2,1-3H3,(H,19,23).
What are the key properties of N-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxopropyl]thiophene-3-carboxamide?
N-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxopropyl]thiophene-3-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxopropyl]thiophene-3-carboxamide is sourced from PubChem (CID 78803022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).