N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)carbamoyl]phenyl]thiophene-2-carboxamide

C27H29N3O4S — CID 55380619

IUPACN-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCc1cccc(NC(=O)CN(CC2CCCO2)C(=O)c2cccc(NC(=O)c3cccs3)c2)c1C
InChIInChI=1S/C27H29N3O4S/c1-18-7-3-11-23(19(18)2)29-25(31)17-30(16-22-10-5-13-34-22)27(33)20-8-4-9-21(15-20)28-26(32)24-12-6-14-35-24/h3-4,6-9,11-12,14-15,22H,5,10,13,16-17H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyMJVSIBVSYAUYSH-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.88
Rot. Bonds8

About N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)carbamoyl]phenyl]thiophene-2-carboxamide

N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)carbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 55380619) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)carbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)carbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID55380619
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC NameN-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCc1cccc(NC(=O)CN(CC2CCCO2)C(=O)c2cccc(NC(=O)c3cccs3)c2)c1C
InChIInChI=1S/C27H29N3O4S/c1-18-7-3-11-23(19(18)2)29-25(31)17-30(16-22-10-5-13-34-22)27(33)20-8-4-9-21(15-20)28-26(32)24-12-6-14-35-24/h3-4,6-9,11-12,14-15,22H,5,10,13,16-17H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyMJVSIBVSYAUYSH-UHFFFAOYSA-N
XLogP4.88
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8504343
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 8002175
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]thiophene-3-carboxamide
CID 51958283
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8504329
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491917
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 3662626
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]furan-3-carboxamide
CID 8012550
2-bromo-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-5-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 55406126
N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 42771679
N-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]thiophene-2-carboxamide
CID 41444816
3-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 4554297
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 8001195

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)carbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)carbamoyl]phenyl]thiophene-2-carboxamide (CID 55380619) is N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)carbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)carbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)carbamoyl]phenyl]thiophene-2-carboxamide is Cc1cccc(NC(=O)CN(CC2CCCO2)C(=O)c2cccc(NC(=O)c3cccs3)c2)c1C.
What is the InChIKey of N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)carbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is MJVSIBVSYAUYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-18-7-3-11-23(19(18)2)29-25(31)17-30(16-22-10-5-13-34-22)27(33)20-8-4-9-21(15-20)28-26(32)24-12-6-14-35-24/h3-4,6-9,11-12,14-15,22H,5,10,13,16-17H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)carbamoyl]phenyl]thiophene-2-carboxamide?
N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)carbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 491.61 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)carbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 55380619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).