N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

C23H29N3OS — CID 43050711

IUPACN-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCCC(C)c1ccc(C(NC(=O)Cc2c(C)nn(C)c2C)c2cccs2)cc1
InChIInChI=1S/C23H29N3OS/c1-6-15(2)18-9-11-19(12-10-18)23(21-8-7-13-28-21)24-22(27)14-20-16(3)25-26(5)17(20)4/h7-13,15,23H,6,14H2,1-5H3,(H,24,27)
InChIKeyUYPRCNVKSFDREZ-UHFFFAOYSA-N
MW395.57 g/mol
LogP5.06
Rot. Bonds7

About N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 43050711) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID43050711
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC NameN-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCCC(C)c1ccc(C(NC(=O)Cc2c(C)nn(C)c2C)c2cccs2)cc1
InChIInChI=1S/C23H29N3OS/c1-6-15(2)18-9-11-19(12-10-18)23(21-8-7-13-28-21)24-22(27)14-20-16(3)25-26(5)17(20)4/h7-13,15,23H,6,14H2,1-5H3,(H,24,27)
InChIKeyUYPRCNVKSFDREZ-UHFFFAOYSA-N
XLogP5.06
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 45352950
N-[(4-methylphenyl)-phenylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 51295081
[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
CID 8996903
N-(1-pyridin-4-ylethyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 42929090
2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8869335
N-[4-[[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]amino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 75867748
N-(3-phenylbutyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 51103832
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-hydroxy-4-thiophen-2-ylbutan-2-yl)acetamide
CID 110028148
1-(4-butan-2-ylphenyl)-N-methyl-1-thiophen-2-ylmethanamine
CID 43393747
2-[[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 8996916
N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 55841246
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 18279784

Frequently Asked Questions

What is the IUPAC name of N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 43050711) is N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is CCC(C)c1ccc(C(NC(=O)Cc2c(C)nn(C)c2C)c2cccs2)cc1.
What is the InChIKey of N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is UYPRCNVKSFDREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-6-15(2)18-9-11-19(12-10-18)23(21-8-7-13-28-21)24-22(27)14-20-16(3)25-26(5)17(20)4/h7-13,15,23H,6,14H2,1-5H3,(H,24,27).
What are the key properties of N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 395.57 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 43050711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).