4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]oxypyrimidine

C18H21N3O5S — CID 121162300

IUPAC4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]oxypyrimidine
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC(Oc2ccncn2)CC1
InChIInChI=1S/C18H21N3O5S/c22-27(23,15-2-3-16-17(12-15)25-11-1-10-24-16)21-8-5-14(6-9-21)26-18-4-7-19-13-20-18/h2-4,7,12-14H,1,5-6,8-11H2
InChIKeyZCCLAPDYPYPCDQ-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.87
Rot. Bonds4

About 4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]oxypyrimidine

4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]oxypyrimidine (PubChem CID 121162300) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]oxypyrimidine.

Molecular Properties

Compound Name4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]oxypyrimidine
PubChem CID121162300
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]oxypyrimidine
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC(Oc2ccncn2)CC1
InChIInChI=1S/C18H21N3O5S/c22-27(23,15-2-3-16-17(12-15)25-11-1-10-24-16)21-8-5-14(6-9-21)26-18-4-7-19-13-20-18/h2-4,7,12-14H,1,5-6,8-11H2
InChIKeyZCCLAPDYPYPCDQ-UHFFFAOYSA-N
XLogP1.87
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]oxypyrimidine 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

1-[4-(4-pyrimidin-4-yloxypiperidin-1-yl)sulfonylphenyl]ethanone
CID 121162251
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenoxypiperidine
CID 110396758
3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-6-methoxypyridazine
CID 100633882
2-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole
CID 90617985
2-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxy-4-(trifluoromethyl)pyridine
CID 100739062
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine
CID 55346773
(3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine
CID 115301679
4-(1-naphthalen-2-ylsulfonylpiperidin-3-yl)oxypyrimidine
CID 122260073
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one
CID 75412879
4-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122260064
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 126889655

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]oxypyrimidine?
The IUPAC name of 4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]oxypyrimidine (CID 121162300) is 4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]oxypyrimidine.
What is the SMILES notation for 4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]oxypyrimidine?
The canonical SMILES for 4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]oxypyrimidine is O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC(Oc2ccncn2)CC1.
What is the InChIKey of 4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]oxypyrimidine?
The InChIKey is ZCCLAPDYPYPCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c22-27(23,15-2-3-16-17(12-15)25-11-1-10-24-16)21-8-5-14(6-9-21)26-18-4-7-19-13-20-18/h2-4,7,12-14H,1,5-6,8-11H2.
What are the key properties of 4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]oxypyrimidine?
4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]oxypyrimidine has a molecular weight of 391.45 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]oxypyrimidine is sourced from PubChem (CID 121162300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).