3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C21H23N5O2S — CID 15710735

IUPAC3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H23N5O2S/c27-29(28)19-8-2-6-17-5-1-7-18(20(17)19)26(29)12-4-11-24-13-15-25(16-14-24)21-22-9-3-10-23-21/h1-3,5-10H,4,11-16H2
InChIKeyYTJUGWSTNZLRMM-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.35
Rot. Bonds5

About 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 15710735) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID15710735
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H23N5O2S/c27-29(28)19-8-2-6-17-5-1-7-18(20(17)19)26(29)12-4-11-24-13-15-25(16-14-24)21-22-9-3-10-23-21/h1-3,5-10H,4,11-16H2
InChIKeyYTJUGWSTNZLRMM-UHFFFAOYSA-N
XLogP2.35
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide with MolForge

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Related Compounds

N-(2-bromopyrimidin-5-yl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 10740138
2-{3-[4-(2-Pyridyl)-1-piperazinyl]propyl}naphtho[1,8-cd]isothiazole 1,1-dioxide
CID 14580031
N-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]naphthalene-2-sulfonamide
CID 57399592
1-Naphthalen-1-ylsulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469252
1-(Benzenesulfonyl)-4-(4-methylpiperazin-1-yl)pyrrolo[3,2-c]quinoline
CID 90469319
1-(4-octylpyrimidin-2-yl)-N-phenyl-2,3-dihydro-1H-indole-5-sulfonamide
CID 44298497
1-(4-hexylpyrimidin-2-yl)-N-phenyl-2,3-dihydro-1H-indole-5-sulfonamide
CID 44298515
3-[6-(4-Pyridin-2-ylpiperazin-1-yl)hexyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 155562834
N-(5-chloropyrimidin-2-yl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 10690058
N-(5-bromopyrimidin-2-yl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 10740137
4-[4-(2,3,5,6-Tetramethylphenyl)sulfonylpiperazin-1-yl]quinazoline
CID 9203733
5-(dimethylamino)-N-pyrimidin-2-ylnaphthalene-1-sulfonamide
CID 10496523

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The IUPAC name of 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 15710735) is 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The canonical SMILES for 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is YTJUGWSTNZLRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c27-29(28)19-8-2-6-17-5-1-7-18(20(17)19)26(29)12-4-11-24-13-15-25(16-14-24)21-22-9-3-10-23-21/h1-3,5-10H,4,11-16H2.
What are the key properties of 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 409.52 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 15710735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).