N-[[2-(dimethylamino)-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

C27H31N3O4S — CID 46111147

IUPACN-[[2-(dimethylamino)-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
SMILESCOc1ccccc1C(=O)Nc1ccc(N(C)C)c(CN(CC2CCCO2)C(=O)c2cccs2)c1
InChIInChI=1S/C27H31N3O4S/c1-29(2)23-13-12-20(28-26(31)22-9-4-5-10-24(22)33-3)16-19(23)17-30(18-21-8-6-14-34-21)27(32)25-11-7-15-35-25/h4-5,7,9-13,15-16,21H,6,8,14,17-18H2,1-3H3,(H,28,31)
InChIKeyDFUALKTZEXADAQ-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.90
Rot. Bonds9

About N-[[2-(dimethylamino)-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

N-[[2-(dimethylamino)-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 46111147) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
PubChem CID46111147
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC NameN-[[2-(dimethylamino)-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
SMILESCOc1ccccc1C(=O)Nc1ccc(N(C)C)c(CN(CC2CCCO2)C(=O)c2cccs2)c1
InChIInChI=1S/C27H31N3O4S/c1-29(2)23-13-12-20(28-26(31)22-9-4-5-10-24(22)33-3)16-19(23)17-30(18-21-8-6-14-34-21)27(32)25-11-7-15-35-25/h4-5,7,9-13,15-16,21H,6,8,14,17-18H2,1-3H3,(H,28,31)
InChIKeyDFUALKTZEXADAQ-UHFFFAOYSA-N
XLogP4.90
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 46111251
N-[[2-(dimethylamino)-5-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 93019481
2-chloro-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128725
2-methoxy-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide
CID 42427479
N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]methyl]phenyl]benzamide
CID 42882334
N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 1077992
N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]thiophene-2-carboxamide
CID 42817460
N-[3-[[acetyl(oxolan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 46138386
N-[[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 42472762
2,3-dimethoxy-N-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 125173420
N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 3193958
(2R)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylbutanamide
CID 93128807

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of N-[[2-(dimethylamino)-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide (CID 46111147) is N-[[2-(dimethylamino)-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[[2-(dimethylamino)-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide is COc1ccccc1C(=O)Nc1ccc(N(C)C)c(CN(CC2CCCO2)C(=O)c2cccs2)c1.
What is the InChIKey of N-[[2-(dimethylamino)-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is DFUALKTZEXADAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-29(2)23-13-12-20(28-26(31)22-9-4-5-10-24(22)33-3)16-19(23)17-30(18-21-8-6-14-34-21)27(32)25-11-7-15-35-25/h4-5,7,9-13,15-16,21H,6,8,14,17-18H2,1-3H3,(H,28,31).
What are the key properties of N-[[2-(dimethylamino)-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide?
N-[[2-(dimethylamino)-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 46111147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).