2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene

C16H23N5O2S2 — CID 119929661

IUPAC2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene
SMILESO=S(=O)(c1cccc2c1N=S=N2)N1CCN(CC2CCCNC2)CC1
InChIInChI=1S/C16H23N5O2S2/c22-25(23,15-5-1-4-14-16(15)19-24-18-14)21-9-7-20(8-10-21)12-13-3-2-6-17-11-13/h1,4-5,13,17H,2-3,6-12H2
InChIKeyNYBJPTMZOUJPOX-UHFFFAOYSA-N
MW381.53 g/mol
LogP1.72
Rot. Bonds4

About 2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene

2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene (PubChem CID 119929661) has the molecular formula C16H23N5O2S2 and a molecular weight of 381.53 g/mol. Its IUPAC name is 2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene.

Molecular Properties

Compound Name2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene
PubChem CID119929661
Molecular FormulaC16H23N5O2S2
Molecular Weight381.53 g/mol
Exact Mass381.13
IUPAC Name2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene
SMILESO=S(=O)(c1cccc2c1N=S=N2)N1CCN(CC2CCCNC2)CC1
InChIInChI=1S/C16H23N5O2S2/c22-25(23,15-5-1-4-14-16(15)19-24-18-14)21-9-7-20(8-10-21)12-13-3-2-6-17-11-13/h1,4-5,13,17H,2-3,6-12H2
InChIKeyNYBJPTMZOUJPOX-UHFFFAOYSA-N
XLogP1.72
TPSA77.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene with MolForge

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Related Compounds

[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-piperidin-3-ylmethanone;hydrochloride
CID 119269801
1-(2,4-difluorophenyl)sulfonyl-4-(piperidin-3-ylmethyl)piperazine;hydrochloride
CID 119929786
1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-methylpropan-2-amine;hydrochloride
CID 120847455
[1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)-4-methylpiperidin-3-yl]methanamine
CID 114960814
2-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]propanoic acid
CID 119134377
N-piperidin-3-yl-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 120707123
1-(2,3-dimethylphenyl)-4-(piperidin-3-ylmethyl)piperazine
CID 43245867
(2,3-dichlorophenyl)-[4-(piperidin-3-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 119930219
1-(cyclopropylmethyl)-4-(2-fluorophenyl)sulfonylpiperazine
CID 61046329
2-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 24703662
2-(piperidin-3-ylmethyl)-1,3-dihydroisoindole
CID 62205557
1-(piperidin-3-ylmethyl)pyrrolidin-3-one;hydrochloride
CID 115031072

Frequently Asked Questions

What is the IUPAC name of 2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene?
The IUPAC name of 2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene (CID 119929661) is 2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene.
What is the SMILES notation for 2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene?
The canonical SMILES for 2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene is O=S(=O)(c1cccc2c1N=S=N2)N1CCN(CC2CCCNC2)CC1.
What is the InChIKey of 2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene?
The InChIKey is NYBJPTMZOUJPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S2/c22-25(23,15-5-1-4-14-16(15)19-24-18-14)21-9-7-20(8-10-21)12-13-3-2-6-17-11-13/h1,4-5,13,17H,2-3,6-12H2.
What are the key properties of 2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene?
2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene has a molecular weight of 381.53 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene is sourced from PubChem (CID 119929661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).