N-(2-pyrrolidin-1-ylsulfonylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C15H21N5O2S2 — CID 50965622

IUPACN-(2-pyrrolidin-1-ylsulfonylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESO=S(=O)(CCNc1ncnc2sc3c(c12)CCNC3)N1CCCC1
InChIInChI=1S/C15H21N5O2S2/c21-24(22,20-6-1-2-7-20)8-5-17-14-13-11-3-4-16-9-12(11)23-15(13)19-10-18-14/h10,16H,1-9H2,(H,17,18,19)
InChIKeyUFXVBWLIZOMOPB-UHFFFAOYSA-N
MW367.50 g/mol
LogP1.17
Rot. Bonds5

About N-(2-pyrrolidin-1-ylsulfonylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

N-(2-pyrrolidin-1-ylsulfonylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 50965622) has the molecular formula C15H21N5O2S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is N-(2-pyrrolidin-1-ylsulfonylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound NameN-(2-pyrrolidin-1-ylsulfonylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID50965622
Molecular FormulaC15H21N5O2S2
Molecular Weight367.50 g/mol
Exact Mass367.11
IUPAC NameN-(2-pyrrolidin-1-ylsulfonylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESO=S(=O)(CCNc1ncnc2sc3c(c12)CCNC3)N1CCCC1
InChIInChI=1S/C15H21N5O2S2/c21-24(22,20-6-1-2-7-20)8-5-17-14-13-11-3-4-16-9-12(11)23-15(13)19-10-18-14/h10,16H,1-9H2,(H,17,18,19)
InChIKeyUFXVBWLIZOMOPB-UHFFFAOYSA-N
XLogP1.17
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(2-pyrrolidin-1-ylsulfonylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine with MolForge

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Related Compounds

5-[2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethyl]-1H-pyrimidine-2,4-dione;dihydrochloride
CID 154886213
N-pyridin-3-yl-N'-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine
CID 50961788
N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 911634
N-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride
CID 154889438
(7R)-7-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 41272512
N-prop-2-ynyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9251866
N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133344205
N-(2-pyridin-3-yloxypropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 50975075
dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium
CID 4006009
N'-tert-butyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
CID 133289628
N-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133449388
3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;1-[2-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)ethyl]pyrrolidin-2-one
CID 159343436

Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-1-ylsulfonylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of N-(2-pyrrolidin-1-ylsulfonylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 50965622) is N-(2-pyrrolidin-1-ylsulfonylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for N-(2-pyrrolidin-1-ylsulfonylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for N-(2-pyrrolidin-1-ylsulfonylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is O=S(=O)(CCNc1ncnc2sc3c(c12)CCNC3)N1CCCC1.
What is the InChIKey of N-(2-pyrrolidin-1-ylsulfonylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is UFXVBWLIZOMOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S2/c21-24(22,20-6-1-2-7-20)8-5-17-14-13-11-3-4-16-9-12(11)23-15(13)19-10-18-14/h10,16H,1-9H2,(H,17,18,19).
What are the key properties of N-(2-pyrrolidin-1-ylsulfonylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
N-(2-pyrrolidin-1-ylsulfonylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 367.50 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-1-ylsulfonylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 50965622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).