8-[2-(4-methylsulfanyl-1,4-diazepan-1-yl)-4-pyridinyl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene

C21H26N4OS — CID 123221378

IUPAC8-[2-(4-methylsulfanyl-1,4-diazepan-1-yl)-4-pyridinyl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
SMILESCSN1CCCN(c2cc(C3=Nc4ccc(OC(C)C)cc43)ccn2)CC1
InChIInChI=1S/C21H26N4OS/c1-15(2)26-17-5-6-19-18(14-17)21(23-19)16-7-8-22-20(13-16)24-9-4-10-25(27-3)12-11-24/h5-8,13-15H,4,9-12H2,1-3H3
InChIKeyNSAJLTGUUVNFJB-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.14
Rot. Bonds5

About 8-[2-(4-methylsulfanyl-1,4-diazepan-1-yl)-4-pyridinyl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene

8-[2-(4-methylsulfanyl-1,4-diazepan-1-yl)-4-pyridinyl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene (PubChem CID 123221378) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 8-[2-(4-methylsulfanyl-1,4-diazepan-1-yl)-4-pyridinyl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene.

Molecular Properties

Compound Name8-[2-(4-methylsulfanyl-1,4-diazepan-1-yl)-4-pyridinyl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
PubChem CID123221378
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name8-[2-(4-methylsulfanyl-1,4-diazepan-1-yl)-4-pyridinyl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
SMILESCSN1CCCN(c2cc(C3=Nc4ccc(OC(C)C)cc43)ccn2)CC1
InChIInChI=1S/C21H26N4OS/c1-15(2)26-17-5-6-19-18(14-17)21(23-19)16-7-8-22-20(13-16)24-9-4-10-25(27-3)12-11-24/h5-8,13-15H,4,9-12H2,1-3H3
InChIKeyNSAJLTGUUVNFJB-UHFFFAOYSA-N
XLogP4.14
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-[2-(4-methylsulfanyl-1,4-diazepan-1-yl)-4-pyridinyl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene 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

8-[2-(3-methoxypiperidin-1-yl)-4-pyridinyl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
CID 123724651
N-propan-2-yl-2-[4-[6-(3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl)pyrimidin-4-yl]piperazin-1-yl]acetamide
CID 123166073
3-cyclopropyloxy-8-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
CID 90399905
7-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 160669398
8-[6-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
CID 123289473
4-[4-[3-(1-methylimidazol-4-yl)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]-2-pyridinyl]morpholine
CID 123986065
1-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]pyrrolidin-2-one
CID 160954151
2-(azepan-1-yl)-N-(4-propan-2-yloxyphenyl)pyridine-4-carboxamide
CID 109176065
3-ethyl-7-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 157482112
3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-indazole
CID 118657118
3-[2-(azetidin-1-yl)-4-pyridinyl]-5-cyclopropyloxy-1H-isoindole
CID 159523081
4-[4-(5-propan-2-yloxy-1H-indazol-3-yl)-2-pyridinyl]piperazin-2-one
CID 90400815

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-methylsulfanyl-1,4-diazepan-1-yl)-4-pyridinyl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene?
The IUPAC name of 8-[2-(4-methylsulfanyl-1,4-diazepan-1-yl)-4-pyridinyl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene (CID 123221378) is 8-[2-(4-methylsulfanyl-1,4-diazepan-1-yl)-4-pyridinyl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene.
What is the SMILES notation for 8-[2-(4-methylsulfanyl-1,4-diazepan-1-yl)-4-pyridinyl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene?
The canonical SMILES for 8-[2-(4-methylsulfanyl-1,4-diazepan-1-yl)-4-pyridinyl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene is CSN1CCCN(c2cc(C3=Nc4ccc(OC(C)C)cc43)ccn2)CC1.
What is the InChIKey of 8-[2-(4-methylsulfanyl-1,4-diazepan-1-yl)-4-pyridinyl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene?
The InChIKey is NSAJLTGUUVNFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-15(2)26-17-5-6-19-18(14-17)21(23-19)16-7-8-22-20(13-16)24-9-4-10-25(27-3)12-11-24/h5-8,13-15H,4,9-12H2,1-3H3.
What are the key properties of 8-[2-(4-methylsulfanyl-1,4-diazepan-1-yl)-4-pyridinyl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene?
8-[2-(4-methylsulfanyl-1,4-diazepan-1-yl)-4-pyridinyl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene has a molecular weight of 382.53 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-methylsulfanyl-1,4-diazepan-1-yl)-4-pyridinyl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene is sourced from PubChem (CID 123221378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).