N-[[5-[(5-acetylthiophen-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide

C20H26N4O2S — CID 72928213

IUPACN-[[5-[(5-acetylthiophen-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
SMILESCC(=O)c1cc(CN2CCCn3nc(CNC(=O)C4CCC4)cc3C2)cs1
InChIInChI=1S/C20H26N4O2S/c1-14(25)19-8-15(13-27-19)11-23-6-3-7-24-18(12-23)9-17(22-24)10-21-20(26)16-4-2-5-16/h8-9,13,16H,2-7,10-12H2,1H3,(H,21,26)
InChIKeyVJBVVXWUYLRKJV-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.97
Rot. Bonds6

About N-[[5-[(5-acetylthiophen-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide

N-[[5-[(5-acetylthiophen-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide (PubChem CID 72928213) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[[5-[(5-acetylthiophen-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[5-[(5-acetylthiophen-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
PubChem CID72928213
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC NameN-[[5-[(5-acetylthiophen-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
SMILESCC(=O)c1cc(CN2CCCn3nc(CNC(=O)C4CCC4)cc3C2)cs1
InChIInChI=1S/C20H26N4O2S/c1-14(25)19-8-15(13-27-19)11-23-6-3-7-24-18(12-23)9-17(22-24)10-21-20(26)16-4-2-5-16/h8-9,13,16H,2-7,10-12H2,1H3,(H,21,26)
InChIKeyVJBVVXWUYLRKJV-UHFFFAOYSA-N
XLogP2.97
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 42285750
5-[(4-Fluorophenyl)methyl]-4-oxo-N-[(thiophen-2-YL)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine-2-carboxamide
CID 50797927
5-[(4-Fluorophenyl)methyl]-4-oxo-N-[2-(thiophen-2-YL)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine-2-carboxamide
CID 50797940
5-(3-fluorobenzyl)-4-oxo-N-[2-(2-thienyl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53029182
5-[3-(3,5-Dimethylpyrazol-1-yl)piperidine-1-carbonyl]thiophene-3-carboxamide
CID 53571032
3-{5-[(5-ethyl-3-thienyl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
CID 56897932
N,N-dimethyl-2-({[3-(3-thienyl)propanoyl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide
CID 70764641
N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(methylthio)benzamide
CID 70765753
5-[2-(1,3,5-Trimethylpyrazol-4-yl)pyrrolidine-1-carbonyl]thiophene-3-carboxamide
CID 72143529
N,N-dimethyl-2-({[3-(2-thienyl)propanoyl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide
CID 72870955
5-(3-methylthiophene-2-carbonyl)-N-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 137661044
2-({[(3-amino-2-thienyl)carbonyl]amino}methyl)-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide
CID 70704262

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(5-acetylthiophen-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[[5-[(5-acetylthiophen-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide (CID 72928213) is N-[[5-[(5-acetylthiophen-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[5-[(5-acetylthiophen-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[5-[(5-acetylthiophen-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide is CC(=O)c1cc(CN2CCCn3nc(CNC(=O)C4CCC4)cc3C2)cs1.
What is the InChIKey of N-[[5-[(5-acetylthiophen-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide?
The InChIKey is VJBVVXWUYLRKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-14(25)19-8-15(13-27-19)11-23-6-3-7-24-18(12-23)9-17(22-24)10-21-20(26)16-4-2-5-16/h8-9,13,16H,2-7,10-12H2,1H3,(H,21,26).
What are the key properties of N-[[5-[(5-acetylthiophen-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide?
N-[[5-[(5-acetylthiophen-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide has a molecular weight of 386.52 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(5-acetylthiophen-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 72928213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).