(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

C19H26N4OS2 — CID 7888115

IUPAC(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
SMILESCCN1CCN(C(=O)[C@H](C)Sc2nc(C)nc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C19H26N4OS2/c1-4-22-8-10-23(11-9-22)19(24)12(2)25-17-16-14-6-5-7-15(14)26-18(16)21-13(3)20-17/h12H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyUYMJKCHDZXSIQW-LBPRGKRZSA-N
MW390.58 g/mol
LogP3.13
Rot. Bonds4

About (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

(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 (PubChem CID 7888115) has the molecular formula C19H26N4OS2 and a molecular weight of 390.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7888115
Molecular FormulaC19H26N4OS2
Molecular Weight390.58 g/mol
Exact Mass390.15
IUPAC Name(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
SMILESCCN1CCN(C(=O)[C@H](C)Sc2nc(C)nc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C19H26N4OS2/c1-4-22-8-10-23(11-9-22)19(24)12(2)25-17-16-14-6-5-7-15(14)26-18(16)21-13(3)20-17/h12H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyUYMJKCHDZXSIQW-LBPRGKRZSA-N
XLogP3.13
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.58
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7558253
(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-[(2S)-1-(4-ethylpiperazin-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 7739144
(2R)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide
CID 7888067
methyl (2S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanoate
CID 7887759
methyl (2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanoate
CID 7887761
N-cyclohexyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide
CID 42902384
(2S)-1-pyrrolidin-1-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 7362694
(2S)-N-benzyl-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide
CID 7906068
(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
(2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-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]propanamide
CID 7887828
1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 7887678

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCN(C(=O)[C@H](C)Sc2nc(C)nc3sc4c(c23)CCC4)CC1.
What is the InChIKey of (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?
The InChIKey is UYMJKCHDZXSIQW-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H26N4OS2/c1-4-22-8-10-23(11-9-22)19(24)12(2)25-17-16-14-6-5-7-15(14)26-18(16)21-13(3)20-17/h12H,4-11H2,1-3H3/t12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.58 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7888115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).