10-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C20H26N4O3S2 — CID 1039283

IUPAC10-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESC=CCn1c(SCC(=O)N2CCN(CCO)CC2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C20H26N4O3S2/c1-2-6-24-19(27)17-14-4-3-5-15(14)29-18(17)21-20(24)28-13-16(26)23-9-7-22(8-10-23)11-12-25/h2,25H,1,3-13H2
InChIKeyXAJYNOITEXSYSF-UHFFFAOYSA-N
MW434.59 g/mol
LogP1.36
Rot. Bonds7

About 10-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 1039283) has the molecular formula C20H26N4O3S2 and a molecular weight of 434.59 g/mol. Its IUPAC name is 10-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID1039283
Molecular FormulaC20H26N4O3S2
Molecular Weight434.59 g/mol
Exact Mass434.14
IUPAC Name10-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESC=CCn1c(SCC(=O)N2CCN(CCO)CC2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C20H26N4O3S2/c1-2-6-24-19(27)17-14-4-3-5-15(14)29-18(17)21-20(24)28-13-16(26)23-9-7-22(8-10-23)11-12-25/h2,25H,1,3-13H2
InChIKeyXAJYNOITEXSYSF-UHFFFAOYSA-N
XLogP1.36
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 10-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Related Compounds

3-[2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetyl]-1,3-oxazolidin-2-one
CID 8752327
2-[2-[(2R)-2,3-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 130198201
N-cyclopropyl-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2679974
10-(3-methylbut-2-enylsulfanyl)-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7886105
ethyl 3-oxo-4-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]butanoate
CID 6491644
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2481736
N-cyclopropyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 2699652
10-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2529574
11-(3-methoxypropyl)-10-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3170046
N-(2-methoxyethyl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2589842
ethyl N-[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]carbamate
CID 3289841
10-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7817388

Frequently Asked Questions

What is the IUPAC name of 10-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 1039283) is 10-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is C=CCn1c(SCC(=O)N2CCN(CCO)CC2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 10-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is XAJYNOITEXSYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S2/c1-2-6-24-19(27)17-14-4-3-5-15(14)29-18(17)21-20(24)28-13-16(26)23-9-7-22(8-10-23)11-12-25/h2,25H,1,3-13H2.
What are the key properties of 10-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 434.59 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 1039283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).