4-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]piperazin-2-one

C18H25N5OS — CID 56913541

IUPAC4-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]piperazin-2-one
SMILESCc1ccc(CN2CCCn3nc(CN4CCNC(=O)C4)cc3C2)s1
InChIInChI=1S/C18H25N5OS/c1-14-3-4-17(25-14)12-21-6-2-7-23-16(11-21)9-15(20-23)10-22-8-5-19-18(24)13-22/h3-4,9H,2,5-8,10-13H2,1H3,(H,19,24)
InChIKeyQDEUCIMVXCOXDJ-UHFFFAOYSA-N
MW359.50 g/mol
LogP1.59
Rot. Bonds4

About 4-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]piperazin-2-one

4-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]piperazin-2-one (PubChem CID 56913541) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 4-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]piperazin-2-one
PubChem CID56913541
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name4-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]piperazin-2-one
SMILESCc1ccc(CN2CCCn3nc(CN4CCNC(=O)C4)cc3C2)s1
InChIInChI=1S/C18H25N5OS/c1-14-3-4-17(25-14)12-21-6-2-7-23-16(11-21)9-15(20-23)10-22-8-5-19-18(24)13-22/h3-4,9H,2,5-8,10-13H2,1H3,(H,19,24)
InChIKeyQDEUCIMVXCOXDJ-UHFFFAOYSA-N
XLogP1.59
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]piperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
CID 70704905
5-[(3,5-dimethylphenyl)methyl]-2-(piperazin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 144720933
4-[(5-methylthiophen-2-yl)methyl]piperazine-2,6-dione
CID 63788380
formaldehyde;5-methyl-2-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 177033704
4-[[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-2-methyl-1H-pyrimidin-6-one
CID 136665005
N-[[5-[(5-cyclopentylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide
CID 72922009
1-(3,5-dimethylphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperazin-2-one
CID 56910304
4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazin-2-one
CID 8548455
4-[(5-tert-butyl-2-pyridinyl)methyl]piperazin-2-one
CID 118632989
3-[5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56915124
5-[(3-oxopiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397934
4-[(5-methylthiophen-2-yl)methyl]morpholine-2,6-dione
CID 63777407

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]piperazin-2-one?
The IUPAC name of 4-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]piperazin-2-one (CID 56913541) is 4-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]piperazin-2-one is Cc1ccc(CN2CCCn3nc(CN4CCNC(=O)C4)cc3C2)s1.
What is the InChIKey of 4-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]piperazin-2-one?
The InChIKey is QDEUCIMVXCOXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-14-3-4-17(25-14)12-21-6-2-7-23-16(11-21)9-15(20-23)10-22-8-5-19-18(24)13-22/h3-4,9H,2,5-8,10-13H2,1H3,(H,19,24).
What are the key properties of 4-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]piperazin-2-one?
4-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]piperazin-2-one has a molecular weight of 359.50 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]piperazin-2-one is sourced from PubChem (CID 56913541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).