(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one

C18H25N4OS2+ — CID 7886867

IUPAC(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one
SMILESCC[NH+]1CCN(C(=O)[C@@H](C)Sc2ncnc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C18H24N4OS2/c1-3-21-7-9-22(10-8-21)18(23)12(2)24-16-15-13-5-4-6-14(13)25-17(15)20-11-19-16/h11-12H,3-10H2,1-2H3/p+1/t12-/m1/s1
InChIKeyQWFZGJDHSSVGGV-GFCCVEGCSA-O
MW377.56 g/mol
LogP1.41
Rot. Bonds4

About (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one

(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one (PubChem CID 7886867) has the molecular formula C18H25N4OS2+ and a molecular weight of 377.56 g/mol. Its IUPAC name is (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one
PubChem CID7886867
Molecular FormulaC18H25N4OS2+
Molecular Weight377.56 g/mol
Exact Mass377.15
IUPAC Name(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one
SMILESCC[NH+]1CCN(C(=O)[C@@H](C)Sc2ncnc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C18H24N4OS2/c1-3-21-7-9-22(10-8-21)18(23)12(2)24-16-15-13-5-4-6-14(13)25-17(15)20-11-19-16/h11-12H,3-10H2,1-2H3/p+1/t12-/m1/s1
InChIKeyQWFZGJDHSSVGGV-GFCCVEGCSA-O
XLogP1.41
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.56
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-(4-ethylpiperazin-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one
CID 7886870
10-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7739141
(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-one
CID 7889429
pentyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanoate
CID 5002441
(2R)-N-ethyl-N-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 2674037
(2S)-1-(4-ethylpiperazin-1-yl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propan-1-one
CID 7888115
N-cyclopropyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 78762956
(2S)-N-benzyl-N-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886742
(2S)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886552
1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one
CID 4837000
(2R)-N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886380
3,3-dimethyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)butan-2-one
CID 4811977

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one?
The IUPAC name of (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one (CID 7886867) is (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one.
What is the SMILES notation for (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one?
The canonical SMILES for (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one is CC[NH+]1CCN(C(=O)[C@@H](C)Sc2ncnc3sc4c(c23)CCC4)CC1.
What is the InChIKey of (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one?
The InChIKey is QWFZGJDHSSVGGV-GFCCVEGCSA-O. The full InChI is InChI=1S/C18H24N4OS2/c1-3-21-7-9-22(10-8-21)18(23)12(2)24-16-15-13-5-4-6-14(13)25-17(15)20-11-19-16/h11-12H,3-10H2,1-2H3/p+1/t12-/m1/s1.
What are the key properties of (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one?
(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one has a molecular weight of 377.56 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one is sourced from PubChem (CID 7886867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).