4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone

C20H26N4OS — CID 42897346

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1csc2c1CCCC2)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C20H26N4OS/c25-20(15-13-26-17-9-4-3-7-14(15)17)23-12-6-8-16(23)19-22-21-18-10-2-1-5-11-24(18)19/h13,16H,1-12H2
InChIKeyNMNMWQFLOWXOIK-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.92
Rot. Bonds2

About 4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone

4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 42897346) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
PubChem CID42897346
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1csc2c1CCCC2)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C20H26N4OS/c25-20(15-13-26-17-9-4-3-7-14(15)17)23-12-6-8-16(23)19-22-21-18-10-2-1-5-11-24(18)19/h13,16H,1-12H2
InChIKeyNMNMWQFLOWXOIK-UHFFFAOYSA-N
XLogP3.92
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 95152580
(3-ethylthiophen-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 56818508
1-methyl-4-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyridin-2-one
CID 94098635
(2,3-dimethylquinoxalin-6-yl)-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 51938561
(2,5-difluorophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 75376856
(3-aminophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 119874115
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 119874117
(6-ethoxy-3-pyridinyl)-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 52519858
[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 51938502
3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 107069526
[1-(4-fluorobenzoyl)piperidin-3-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 55618489
6-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 86921806

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone (CID 42897346) is 4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone is O=C(c1csc2c1CCCC2)N1CCCC1c1nnc2n1CCCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is NMNMWQFLOWXOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c25-20(15-13-26-17-9-4-3-7-14(15)17)23-12-6-8-16(23)19-22-21-18-10-2-1-5-11-24(18)19/h13,16H,1-12H2.
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 370.52 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 42897346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).