4-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-2,1,3-benzoxadiazole

C16H23N5O3S — CID 74230653

IUPAC4-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-2,1,3-benzoxadiazole
SMILESO=S(=O)(N1CCCC1)N1CCCN(Cc2cccc3nonc23)CC1
InChIInChI=1S/C16H23N5O3S/c22-25(23,20-8-1-2-9-20)21-10-4-7-19(11-12-21)13-14-5-3-6-15-16(14)18-24-17-15/h3,5-6H,1-2,4,7-13H2
InChIKeyNYLDADIIMGKNOF-UHFFFAOYSA-N
MW365.46 g/mol
LogP1.07
Rot. Bonds4

About 4-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-2,1,3-benzoxadiazole

4-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-2,1,3-benzoxadiazole (PubChem CID 74230653) has the molecular formula C16H23N5O3S and a molecular weight of 365.46 g/mol. Its IUPAC name is 4-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-2,1,3-benzoxadiazole
PubChem CID74230653
Molecular FormulaC16H23N5O3S
Molecular Weight365.46 g/mol
Exact Mass365.15
IUPAC Name4-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-2,1,3-benzoxadiazole
SMILESO=S(=O)(N1CCCC1)N1CCCN(Cc2cccc3nonc23)CC1
InChIInChI=1S/C16H23N5O3S/c22-25(23,20-8-1-2-9-20)21-10-4-7-19(11-12-21)13-14-5-3-6-15-16(14)18-24-17-15/h3,5-6H,1-2,4,7-13H2
InChIKeyNYLDADIIMGKNOF-UHFFFAOYSA-N
XLogP1.07
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole
CID 70887571
[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 131947699
2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 74238345
4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazole
CID 56911032
1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylpiperazine
CID 47023387
3-[[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]methyl]-2-fluoroaniline
CID 141137870
4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 22208364
4-[[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole
CID 126437669
8-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 74244458
1-[(2-cyclopentyloxyphenyl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
CID 131941541
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 4140904
8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70723568

Frequently Asked Questions

What is the IUPAC name of 4-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-2,1,3-benzoxadiazole?
The IUPAC name of 4-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-2,1,3-benzoxadiazole (CID 74230653) is 4-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-2,1,3-benzoxadiazole?
The canonical SMILES for 4-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-2,1,3-benzoxadiazole is O=S(=O)(N1CCCC1)N1CCCN(Cc2cccc3nonc23)CC1.
What is the InChIKey of 4-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-2,1,3-benzoxadiazole?
The InChIKey is NYLDADIIMGKNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3S/c22-25(23,20-8-1-2-9-20)21-10-4-7-19(11-12-21)13-14-5-3-6-15-16(14)18-24-17-15/h3,5-6H,1-2,4,7-13H2.
What are the key properties of 4-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-2,1,3-benzoxadiazole?
4-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-2,1,3-benzoxadiazole has a molecular weight of 365.46 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 74230653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).