5-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one

C22H26N4O2S — CID 142567067

IUPAC5-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCNCC[C@H](Oc1ccc(CN2CCCn3nccc3C2=O)cc1)c1cccs1
InChIInChI=1S/C22H26N4O2S/c1-23-11-10-20(21-4-2-15-29-21)28-18-7-5-17(6-8-18)16-25-13-3-14-26-19(22(25)27)9-12-24-26/h2,4-9,12,15,20,23H,3,10-11,13-14,16H2,1H3/t20-/m0/s1
InChIKeyIAMHODRGHGZAQS-FQEVSTJZSA-N
MW410.54 g/mol
LogP3.72
Rot. Bonds8

About 5-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one

5-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (PubChem CID 142567067) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 5-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name5-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
PubChem CID142567067
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name5-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCNCC[C@H](Oc1ccc(CN2CCCn3nccc3C2=O)cc1)c1cccs1
InChIInChI=1S/C22H26N4O2S/c1-23-11-10-20(21-4-2-15-29-21)28-18-7-5-17(6-8-18)16-25-13-3-14-26-19(22(25)27)9-12-24-26/h2,4-9,12,15,20,23H,3,10-11,13-14,16H2,1H3/t20-/m0/s1
InChIKeyIAMHODRGHGZAQS-FQEVSTJZSA-N
XLogP3.72
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Pyrazole scaffold, 10e
CID 25218481
1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenyl-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide
CID 24980541
5-(1-(2-(4-methoxybenzylamino)ethyl)-1H-pyrazol-3-yl)-N-hydroxythiophene-2-carboxamide
CID 44418169
3-ethyl-1-methyl-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-1H-pyrazole-5-carboxamide
CID 45165970
US11401270, Example 145
CID 142566990
US9957261, Example 85
CID 118694794
1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
CID 42601314
US11401270, Example 134
CID 142566886
US11401270, Example 124
CID 142566906
US11401270, Example 105
CID 142566998
N-(4-methoxybenzyl)-2-[4-oxo-2-(thiophen-2-yl)pyrazolo[1,5-d][1,2,4]triazin-5(4H)-yl]acetamide
CID 16016730
N-[(2-Ethoxyphenyl)methyl]-2-[4-oxo-2-(thiophen-2-YL)-4H,5H-pyrazolo[1,5-D][1,2,4]triazin-5-YL]acetamide
CID 16016738

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The IUPAC name of 5-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (CID 142567067) is 5-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one.
What is the SMILES notation for 5-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The canonical SMILES for 5-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is CNCC[C@H](Oc1ccc(CN2CCCn3nccc3C2=O)cc1)c1cccs1.
What is the InChIKey of 5-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The InChIKey is IAMHODRGHGZAQS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-23-11-10-20(21-4-2-15-29-21)28-18-7-5-17(6-8-18)16-25-13-3-14-26-19(22(25)27)9-12-24-26/h2,4-9,12,15,20,23H,3,10-11,13-14,16H2,1H3/t20-/m0/s1.
What are the key properties of 5-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
5-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one has a molecular weight of 410.54 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is sourced from PubChem (CID 142567067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).