N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-(carbamoylamino)benzamide

C23H25N3O2S — CID 46534391

IUPACN-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-(carbamoylamino)benzamide
SMILESCCC(C)c1ccc(C(NC(=O)c2ccc(NC(N)=O)cc2)c2cccs2)cc1
InChIInChI=1S/C23H25N3O2S/c1-3-15(2)16-6-8-17(9-7-16)21(20-5-4-14-29-20)26-22(27)18-10-12-19(13-11-18)25-23(24)28/h4-15,21H,3H2,1-2H3,(H,26,27)(H3,24,25,28)
InChIKeyMNBZWXCDUIVBHT-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.27
Rot. Bonds7

About N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-(carbamoylamino)benzamide

N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-(carbamoylamino)benzamide (PubChem CID 46534391) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-(carbamoylamino)benzamide.

Molecular Properties

Compound NameN-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-(carbamoylamino)benzamide
PubChem CID46534391
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC NameN-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-(carbamoylamino)benzamide
SMILESCCC(C)c1ccc(C(NC(=O)c2ccc(NC(N)=O)cc2)c2cccs2)cc1
InChIInChI=1S/C23H25N3O2S/c1-3-15(2)16-6-8-17(9-7-16)21(20-5-4-14-29-20)26-22(27)18-10-12-19(13-11-18)25-23(24)28/h4-15,21H,3H2,1-2H3,(H,26,27)(H3,24,25,28)
InChIKeyMNBZWXCDUIVBHT-UHFFFAOYSA-N
XLogP5.27
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide
CID 46616393
N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzamide
CID 46534600
N-[4-[(2S)-butan-2-yl]phenyl]thiophene-2-carboxamide
CID 668928
4-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]benzene-1,4-dicarboxamide
CID 71888540
4-benzamido-N-(4-butan-2-ylphenyl)benzamide
CID 17153198
tert-butyl N-[4-[[phenyl(thiophen-2-yl)methyl]carbamoyl]phenyl]carbamate
CID 43021913
4-(methoxysulfamoyl)-N-[[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]benzamide
CID 55825217
1-(4-butan-2-ylphenyl)-N-methyl-1-thiophen-2-ylmethanamine
CID 43393747
4-(2-methoxyethylsulfamoyl)-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]benzamide
CID 74756714
4-(carbamoylamino)-N-[(S)-cyclopentyl(thiophen-2-yl)methyl]benzamide
CID 51943755
2-[[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 8996916
4-(2-amino-2-oxoethoxy)-N-[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]benzamide
CID 41411582

Frequently Asked Questions

What is the IUPAC name of N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-(carbamoylamino)benzamide?
The IUPAC name of N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-(carbamoylamino)benzamide (CID 46534391) is N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-(carbamoylamino)benzamide.
What is the SMILES notation for N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-(carbamoylamino)benzamide?
The canonical SMILES for N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-(carbamoylamino)benzamide is CCC(C)c1ccc(C(NC(=O)c2ccc(NC(N)=O)cc2)c2cccs2)cc1.
What is the InChIKey of N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-(carbamoylamino)benzamide?
The InChIKey is MNBZWXCDUIVBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-3-15(2)16-6-8-17(9-7-16)21(20-5-4-14-29-20)26-22(27)18-10-12-19(13-11-18)25-23(24)28/h4-15,21H,3H2,1-2H3,(H,26,27)(H3,24,25,28).
What are the key properties of N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-(carbamoylamino)benzamide?
N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-(carbamoylamino)benzamide has a molecular weight of 407.54 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-(carbamoylamino)benzamide is sourced from PubChem (CID 46534391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).