N-[4-[[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]amino]-4-oxobutyl]-2,2-dimethylpropanamide

C24H34N2O2S — CID 75867748

IUPACN-[4-[[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]amino]-4-oxobutyl]-2,2-dimethylpropanamide
SMILESCCC(C)c1ccc(C(NC(=O)CCCNC(=O)C(C)(C)C)c2cccs2)cc1
InChIInChI=1S/C24H34N2O2S/c1-6-17(2)18-11-13-19(14-12-18)22(20-9-8-16-29-20)26-21(27)10-7-15-25-23(28)24(3,4)5/h8-9,11-14,16-17,22H,6-7,10,15H2,1-5H3,(H,25,28)(H,26,27)
InChIKeyUQZDBNQTQXEQRT-UHFFFAOYSA-N
MW414.62 g/mol
LogP5.41
Rot. Bonds9

About N-[4-[[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]amino]-4-oxobutyl]-2,2-dimethylpropanamide

N-[4-[[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]amino]-4-oxobutyl]-2,2-dimethylpropanamide (PubChem CID 75867748) has the molecular formula C24H34N2O2S and a molecular weight of 414.62 g/mol. Its IUPAC name is N-[4-[[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]amino]-4-oxobutyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]amino]-4-oxobutyl]-2,2-dimethylpropanamide
PubChem CID75867748
Molecular FormulaC24H34N2O2S
Molecular Weight414.62 g/mol
Exact Mass414.23
IUPAC NameN-[4-[[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]amino]-4-oxobutyl]-2,2-dimethylpropanamide
SMILESCCC(C)c1ccc(C(NC(=O)CCCNC(=O)C(C)(C)C)c2cccs2)cc1
InChIInChI=1S/C24H34N2O2S/c1-6-17(2)18-11-13-19(14-12-18)22(20-9-8-16-29-20)26-21(27)10-7-15-25-23(28)24(3,4)5/h8-9,11-14,16-17,22H,6-7,10,15H2,1-5H3,(H,25,28)(H,26,27)
InChIKeyUQZDBNQTQXEQRT-UHFFFAOYSA-N
XLogP5.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.62
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 40820713
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-4-(methylamino)butanamide
CID 61258454
2-[[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 8996916
N-[4-[[(R)-(3,4-dimethylphenyl)-phenylmethyl]amino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 32576772
3-amino-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]propanamide
CID 119273511
2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 8996675
1-(4-butan-2-ylphenyl)-N-methyl-1-thiophen-2-ylmethanamine
CID 43393747
N-[3-oxo-3-[[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]propyl]thiophene-2-carboxamide
CID 18267861
2-[[(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-[2-(methylamino)-2-oxoethyl]acetamide
CID 8996919
N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 43050711
4-amino-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]butanamide
CID 119296390
N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide
CID 46616393

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]amino]-4-oxobutyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]amino]-4-oxobutyl]-2,2-dimethylpropanamide (CID 75867748) is N-[4-[[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]amino]-4-oxobutyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]amino]-4-oxobutyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]amino]-4-oxobutyl]-2,2-dimethylpropanamide is CCC(C)c1ccc(C(NC(=O)CCCNC(=O)C(C)(C)C)c2cccs2)cc1.
What is the InChIKey of N-[4-[[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]amino]-4-oxobutyl]-2,2-dimethylpropanamide?
The InChIKey is UQZDBNQTQXEQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O2S/c1-6-17(2)18-11-13-19(14-12-18)22(20-9-8-16-29-20)26-21(27)10-7-15-25-23(28)24(3,4)5/h8-9,11-14,16-17,22H,6-7,10,15H2,1-5H3,(H,25,28)(H,26,27).
What are the key properties of N-[4-[[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]amino]-4-oxobutyl]-2,2-dimethylpropanamide?
N-[4-[[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]amino]-4-oxobutyl]-2,2-dimethylpropanamide has a molecular weight of 414.62 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]amino]-4-oxobutyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 75867748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).