4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine

C22H29N5O4S — CID 122343154

IUPAC4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(c2cc(N3CCCCC3)ncn2)CC1
InChIInChI=1S/C22H29N5O4S/c28-32(29,18-5-6-19-20(15-18)31-14-4-13-30-19)27-11-9-26(10-12-27)22-16-21(23-17-24-22)25-7-2-1-3-8-25/h5-6,15-17H,1-4,7-14H2
InChIKeyUDPWKPKZUYGBFK-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.14
Rot. Bonds4

About 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine

4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine (PubChem CID 122343154) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine
PubChem CID122343154
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(c2cc(N3CCCCC3)ncn2)CC1
InChIInChI=1S/C22H29N5O4S/c28-32(29,18-5-6-19-20(15-18)31-14-4-13-30-19)27-11-9-26(10-12-27)22-16-21(23-17-24-22)25-7-2-1-3-8-25/h5-6,15-17H,1-4,7-14H2
InChIKeyUDPWKPKZUYGBFK-UHFFFAOYSA-N
XLogP2.14
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine with MolForge

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Related Compounds

1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335094
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 122343946
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine
CID 55346773
3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine
CID 122336539
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-methoxy-2-methylpyrimidine
CID 122332455
4-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-4-yl]morpholine
CID 122355511
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine
CID 122342549
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyrazine
CID 2569467
6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 167905434
6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N,N-dimethylpyridazin-4-amine
CID 122342832
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbaldehyde
CID 110757540
6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 51300711

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine?
The IUPAC name of 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine (CID 122343154) is 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine.
What is the SMILES notation for 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine?
The canonical SMILES for 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine is O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(c2cc(N3CCCCC3)ncn2)CC1.
What is the InChIKey of 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine?
The InChIKey is UDPWKPKZUYGBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c28-32(29,18-5-6-19-20(15-18)31-14-4-13-30-19)27-11-9-26(10-12-27)22-16-21(23-17-24-22)25-7-2-1-3-8-25/h5-6,15-17H,1-4,7-14H2.
What are the key properties of 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine?
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine has a molecular weight of 459.57 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine is sourced from PubChem (CID 122343154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).