N-[2-[[2-(tert-butylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide

C21H27N3O3S — CID 3215646

IUPACN-[2-[[2-(tert-butylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1ccc(CN(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)cc1
InChIInChI=1S/C21H27N3O3S/c1-15-7-9-16(10-8-15)13-24(14-18(25)23-21(2,3)4)19(26)12-22-20(27)17-6-5-11-28-17/h5-11H,12-14H2,1-4H3,(H,22,27)(H,23,25)
InChIKeyCCZRFTODKKXTQS-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.73
Rot. Bonds7

About N-[2-[[2-(tert-butylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[[2-(tert-butylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215646) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[2-[[2-(tert-butylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(tert-butylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3215646
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-[2-[[2-(tert-butylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1ccc(CN(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)cc1
InChIInChI=1S/C21H27N3O3S/c1-15-7-9-16(10-8-15)13-24(14-18(25)23-21(2,3)4)19(26)12-22-20(27)17-6-5-11-28-17/h5-11H,12-14H2,1-4H3,(H,22,27)(H,23,25)
InChIKeyCCZRFTODKKXTQS-UHFFFAOYSA-N
XLogP2.73
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(N-[2-(tert-butylamino)-2-oxoethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215630
N-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 18114369
N-[2-(N-[2-(tert-butylamino)-2-oxoethyl]-4-ethylanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215649
N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-4-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 25317764
N-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 60653313
N-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 113476087
N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 25317813
N-[2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 134003801
N-[2-(2,2-dibenzylhydrazinyl)-2-oxoethyl]thiophene-2-carboxamide
CID 9293653
2-[prop-2-enyl-[2-(thiophene-2-carbonylamino)acetyl]amino]acetic acid
CID 79263328
N-[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 9437374
N-[2-(tert-butylamino)-2-oxoethyl]-3-(4-methylphenyl)thiophene-2-carboxamide
CID 51256105

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(tert-butylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[[2-(tert-butylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide (CID 3215646) is N-[2-[[2-(tert-butylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[2-(tert-butylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[2-(tert-butylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide is Cc1ccc(CN(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)cc1.
What is the InChIKey of N-[2-[[2-(tert-butylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is CCZRFTODKKXTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-15-7-9-16(10-8-15)13-24(14-18(25)23-21(2,3)4)19(26)12-22-20(27)17-6-5-11-28-17/h5-11H,12-14H2,1-4H3,(H,22,27)(H,23,25).
What are the key properties of N-[2-[[2-(tert-butylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
N-[2-[[2-(tert-butylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 401.53 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(tert-butylamino)-2-oxoethyl]-[(4-methylphenyl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).