8-[2-(1-hydroxycyclobutyl)acetyl]-N-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide

C18H23N5O3S — CID 131688951

IUPAC8-[2-(1-hydroxycyclobutyl)acetyl]-N-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide
SMILESO=C(NCc1cccs1)C1CN(C(=O)CC2(O)CCC2)Cc2ncnn2C1
InChIInChI=1S/C18H23N5O3S/c24-16(7-18(26)4-2-5-18)22-9-13(10-23-15(11-22)20-12-21-23)17(25)19-8-14-3-1-6-27-14/h1,3,6,12-13,26H,2,4-5,7-11H2,(H,19,25)
InChIKeyQFTWNXVHEQABFU-UHFFFAOYSA-N
MW389.48 g/mol
LogP0.92
Rot. Bonds5

About 8-[2-(1-hydroxycyclobutyl)acetyl]-N-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide

8-[2-(1-hydroxycyclobutyl)acetyl]-N-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide (PubChem CID 131688951) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 8-[2-(1-hydroxycyclobutyl)acetyl]-N-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide.

Molecular Properties

Compound Name8-[2-(1-hydroxycyclobutyl)acetyl]-N-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide
PubChem CID131688951
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Name8-[2-(1-hydroxycyclobutyl)acetyl]-N-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide
SMILESO=C(NCc1cccs1)C1CN(C(=O)CC2(O)CCC2)Cc2ncnn2C1
InChIInChI=1S/C18H23N5O3S/c24-16(7-18(26)4-2-5-18)22-9-13(10-23-15(11-22)20-12-21-23)17(25)19-8-14-3-1-6-27-14/h1,3,6,12-13,26H,2,4-5,7-11H2,(H,19,25)
InChIKeyQFTWNXVHEQABFU-UHFFFAOYSA-N
XLogP0.92
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[2-(1-hydroxycyclobutyl)acetyl]-N-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide with MolForge

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Related Compounds

1-(thiophene-2-carbonyl)-N-(thiophen-2-ylmethyl)azetidine-3-carboxamide
CID 90511056
4-(azepan-1-yl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide
CID 3981931
(3R)-1-N-phenyl-3-N-(thiophen-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 7435297
(3R)-1-(6-pyrazol-1-ylpyrimidin-4-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 95369261
1-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 55739487
(4S)-2-(pyridine-4-carbonyl)-N-(thiophen-2-ylmethyl)-2-azaspiro[4.5]decane-4-carboxamide
CID 95107023
1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 3227325
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)azetidine-3-carboxamide
CID 90604428
1-[(thiophen-2-ylmethylamino)methyl]cyclobutan-1-ol
CID 115621566
1-(thiophen-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62096590
1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 44754071
1-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 3242699

Frequently Asked Questions

What is the IUPAC name of 8-[2-(1-hydroxycyclobutyl)acetyl]-N-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide?
The IUPAC name of 8-[2-(1-hydroxycyclobutyl)acetyl]-N-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide (CID 131688951) is 8-[2-(1-hydroxycyclobutyl)acetyl]-N-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide.
What is the SMILES notation for 8-[2-(1-hydroxycyclobutyl)acetyl]-N-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide?
The canonical SMILES for 8-[2-(1-hydroxycyclobutyl)acetyl]-N-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide is O=C(NCc1cccs1)C1CN(C(=O)CC2(O)CCC2)Cc2ncnn2C1.
What is the InChIKey of 8-[2-(1-hydroxycyclobutyl)acetyl]-N-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide?
The InChIKey is QFTWNXVHEQABFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S/c24-16(7-18(26)4-2-5-18)22-9-13(10-23-15(11-22)20-12-21-23)17(25)19-8-14-3-1-6-27-14/h1,3,6,12-13,26H,2,4-5,7-11H2,(H,19,25).
What are the key properties of 8-[2-(1-hydroxycyclobutyl)acetyl]-N-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide?
8-[2-(1-hydroxycyclobutyl)acetyl]-N-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(1-hydroxycyclobutyl)acetyl]-N-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide is sourced from PubChem (CID 131688951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).