2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide

C21H24FN5OS — CID 87015681

IUPAC2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
SMILESO=C(CN1CCCN(c2ccc(F)cc2)CC1)Nc1ccnn1Cc1cccs1
InChIInChI=1S/C21H24FN5OS/c22-17-4-6-18(7-5-17)26-11-2-10-25(12-13-26)16-21(28)24-20-8-9-23-27(20)15-19-3-1-14-29-19/h1,3-9,14H,2,10-13,15-16H2,(H,24,28)
InChIKeyMEXPMUWTWDQKPB-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.28
Rot. Bonds6

About 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide

2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide (PubChem CID 87015681) has the molecular formula C21H24FN5OS and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
PubChem CID87015681
Molecular FormulaC21H24FN5OS
Molecular Weight413.52 g/mol
Exact Mass413.17
IUPAC Name2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
SMILESO=C(CN1CCCN(c2ccc(F)cc2)CC1)Nc1ccnn1Cc1cccs1
InChIInChI=1S/C21H24FN5OS/c22-17-4-6-18(7-5-17)26-11-2-10-25(12-13-26)16-21(28)24-20-8-9-23-27(20)15-19-3-1-14-29-19/h1,3-9,14H,2,10-13,15-16H2,(H,24,28)
InChIKeyMEXPMUWTWDQKPB-UHFFFAOYSA-N
XLogP3.28
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[1-[2-oxo-2-[[2-(thiophen-2-ylmethyl)pyrazol-3-yl]amino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide
CID 60548575
(3S)-1-[2-oxo-2-[[2-(thiophen-2-ylmethyl)pyrazol-3-yl]amino]ethyl]pyrrolidine-3-carboxamide
CID 94163023
2-amino-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
CID 121209392
2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
CID 86960309
tert-butyl N-[1-[2-oxo-2-[[2-(thiophen-2-ylmethyl)pyrazol-3-yl]amino]ethyl]piperidin-4-yl]carbamate
CID 60512697
2-[1-(4-fluorophenyl)ethyl-methylamino]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
CID 51287494
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 17375351
N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]cyclobutanecarboxamide
CID 8911676
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
CID 9118752
N-(3-chloro-4-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
CID 87019465
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
CID 56684572
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 70756746

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide (CID 87015681) is 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide is O=C(CN1CCCN(c2ccc(F)cc2)CC1)Nc1ccnn1Cc1cccs1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide?
The InChIKey is MEXPMUWTWDQKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5OS/c22-17-4-6-18(7-5-17)26-11-2-10-25(12-13-26)16-21(28)24-20-8-9-23-27(20)15-19-3-1-14-29-19/h1,3-9,14H,2,10-13,15-16H2,(H,24,28).
What are the key properties of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide?
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide has a molecular weight of 413.52 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide is sourced from PubChem (CID 87015681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).