11-methyl-10-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C22H24N4O2S2 — CID 40907857

IUPAC11-methyl-10-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C22H24N4O2S2/c1-24-21(28)19-16-8-5-9-17(16)30-20(19)23-22(24)29-14-18(27)26-12-10-25(11-13-26)15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3
InChIKeyTWXFCNNHRHTERB-UHFFFAOYSA-N
MW440.59 g/mol
LogP2.92
Rot. Bonds4

About 11-methyl-10-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-methyl-10-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 40907857) has the molecular formula C22H24N4O2S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 11-methyl-10-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-methyl-10-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID40907857
Molecular FormulaC22H24N4O2S2
Molecular Weight440.59 g/mol
Exact Mass440.13
IUPAC Name11-methyl-10-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C22H24N4O2S2/c1-24-21(28)19-16-8-5-9-17(16)30-20(19)23-22(24)29-14-18(27)26-12-10-25(11-13-26)15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3
InChIKeyTWXFCNNHRHTERB-UHFFFAOYSA-N
XLogP2.92
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-methyl-10-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-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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Launch Full Analysis

Related Compounds

N-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-phenylacetamide
CID 2491475
10-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1176467
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
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 7119501
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 3135954
N-benzyl-N-ethyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 37059286
2-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2577703
3-(2-fluorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112774883
N'-[2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]benzohydrazide
CID 3325043
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 112773866
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]isoindole-1,3-dione
CID 2491339
3-methyl-2-(4-oxo-4-phenylbutyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773870

Frequently Asked Questions

What is the IUPAC name of 11-methyl-10-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-methyl-10-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 40907857) is 11-methyl-10-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-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 11-methyl-10-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-methyl-10-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 11-methyl-10-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is TWXFCNNHRHTERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S2/c1-24-21(28)19-16-8-5-9-17(16)30-20(19)23-22(24)29-14-18(27)26-12-10-25(11-13-26)15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3.
What are the key properties of 11-methyl-10-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-methyl-10-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 440.59 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-10-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 40907857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).