N-(2,4-difluorophenyl)-2-[4-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]acetamide

C22H23F2N5O2S — CID 74226479

IUPACN-(2,4-difluorophenyl)-2-[4-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(C(=O)Cn2ccc(-c3cccs3)n2)CC1)Nc1ccc(F)cc1F
InChIInChI=1S/C22H23F2N5O2S/c23-16-4-5-18(17(24)13-16)25-21(30)14-27-7-2-8-28(11-10-27)22(31)15-29-9-6-19(26-29)20-3-1-12-32-20/h1,3-6,9,12-13H,2,7-8,10-11,14-15H2,(H,25,30)
InChIKeyVFAWYQYRXFTCAB-UHFFFAOYSA-N
MW459.52 g/mol
LogP3.06
Rot. Bonds6

About N-(2,4-difluorophenyl)-2-[4-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]acetamide

N-(2,4-difluorophenyl)-2-[4-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 74226479) has the molecular formula C22H23F2N5O2S and a molecular weight of 459.52 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[4-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[4-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]acetamide
PubChem CID74226479
Molecular FormulaC22H23F2N5O2S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC NameN-(2,4-difluorophenyl)-2-[4-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(C(=O)Cn2ccc(-c3cccs3)n2)CC1)Nc1ccc(F)cc1F
InChIInChI=1S/C22H23F2N5O2S/c23-16-4-5-18(17(24)13-16)25-21(30)14-27-7-2-8-28(11-10-27)22(31)15-29-9-6-19(26-29)20-3-1-12-32-20/h1,3-6,9,12-13H,2,7-8,10-11,14-15H2,(H,25,30)
InChIKeyVFAWYQYRXFTCAB-UHFFFAOYSA-N
XLogP3.06
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-thiophen-2-ylpyrazol-1-yl)ethanone
CID 141111832
1-[4-(4-methylphenyl)piperazin-1-yl]-2-(3-thiophen-2-ylpyrazol-1-yl)ethanone
CID 142843206
2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 3831420
N-(2,4-difluorophenyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 3793476
4-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 3861882
N-(2,4-difluorophenyl)-2-(6-thiophen-2-ylpyridazin-3-yl)sulfanylacetamide
CID 20900460
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 17490744
3-(4-benzylpiperazin-1-yl)-N-(2,4-difluorophenyl)-3-oxopropanamide
CID 108949367
N-(2,4-difluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxamide
CID 17425435
dimethyl 2-[[4-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate
CID 3725567
2-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543751
N-(2,4-difluorophenyl)-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl)sulfanyl]acetamide
CID 50800989

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[4-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[4-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]acetamide (CID 74226479) is N-(2,4-difluorophenyl)-2-[4-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[4-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[4-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]acetamide is O=C(CN1CCCN(C(=O)Cn2ccc(-c3cccs3)n2)CC1)Nc1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[4-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is VFAWYQYRXFTCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2S/c23-16-4-5-18(17(24)13-16)25-21(30)14-27-7-2-8-28(11-10-27)22(31)15-29-9-6-19(26-29)20-3-1-12-32-20/h1,3-6,9,12-13H,2,7-8,10-11,14-15H2,(H,25,30).
What are the key properties of N-(2,4-difluorophenyl)-2-[4-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]acetamide?
N-(2,4-difluorophenyl)-2-[4-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 459.52 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[4-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 74226479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).