5-methyl-8-[(3S)-3-(2-thiophen-3-ylethyl)piperazin-1-yl]-4-thia-2,9-diazatetracyclo[8.6.0.03,7.011,13]hexadeca-1(10),3(7),5,8,14-pentaene;molecular hydrogen

C24H32N4S2 — CID 142812453

IUPAC5-methyl-8-[(3S)-3-(2-thiophen-3-ylethyl)piperazin-1-yl]-4-thia-2,9-diazatetracyclo[8.6.0.03,7.011,13]hexadeca-1(10),3(7),5,8,14-pentaene;molecular hydrogen
SMILESCc1cc2c(s1)NC1=C(N=C2N2CCN[C@@H](CCc3ccsc3)C2)C2CC2C=CC1.[H][H].[H][H]
InChIInChI=1S/C24H28N4S2.2H2/c1-15-11-20-23(28-9-8-25-18(13-28)6-5-16-7-10-29-14-16)27-22-19-12-17(19)3-2-4-21(22)26-24(20)30-15;;/h2-3,7,10-11,14,17-19,25-26H,4-6,8-9,12-13H2,1H3;2*1H/t17?,18-,19?;;/m0../s1
InChIKeyHTEHKKLIUSFSQK-BPNXFLFVSA-N
MW440.68 g/mol
LogP5.50
Rot. Bonds3

About 5-methyl-8-[(3S)-3-(2-thiophen-3-ylethyl)piperazin-1-yl]-4-thia-2,9-diazatetracyclo[8.6.0.03,7.011,13]hexadeca-1(10),3(7),5,8,14-pentaene;molecular hydrogen

5-methyl-8-[(3S)-3-(2-thiophen-3-ylethyl)piperazin-1-yl]-4-thia-2,9-diazatetracyclo[8.6.0.03,7.011,13]hexadeca-1(10),3(7),5,8,14-pentaene;molecular hydrogen (PubChem CID 142812453) has the molecular formula C24H32N4S2 and a molecular weight of 440.68 g/mol. Its IUPAC name is 5-methyl-8-[(3S)-3-(2-thiophen-3-ylethyl)piperazin-1-yl]-4-thia-2,9-diazatetracyclo[8.6.0.03,7.011,13]hexadeca-1(10),3(7),5,8,14-pentaene;molecular hydrogen.

Molecular Properties

Compound Name5-methyl-8-[(3S)-3-(2-thiophen-3-ylethyl)piperazin-1-yl]-4-thia-2,9-diazatetracyclo[8.6.0.03,7.011,13]hexadeca-1(10),3(7),5,8,14-pentaene;molecular hydrogen
PubChem CID142812453
Molecular FormulaC24H32N4S2
Molecular Weight440.68 g/mol
Exact Mass440.21
IUPAC Name5-methyl-8-[(3S)-3-(2-thiophen-3-ylethyl)piperazin-1-yl]-4-thia-2,9-diazatetracyclo[8.6.0.03,7.011,13]hexadeca-1(10),3(7),5,8,14-pentaene;molecular hydrogen
SMILESCc1cc2c(s1)NC1=C(N=C2N2CCN[C@@H](CCc3ccsc3)C2)C2CC2C=CC1.[H][H].[H][H]
InChIInChI=1S/C24H28N4S2.2H2/c1-15-11-20-23(28-9-8-25-18(13-28)6-5-16-7-10-29-14-16)27-22-19-12-17(19)3-2-4-21(22)26-24(20)30-15;;/h2-3,7,10-11,14,17-19,25-26H,4-6,8-9,12-13H2,1H3;2*1H/t17?,18-,19?;;/m0../s1
InChIKeyHTEHKKLIUSFSQK-BPNXFLFVSA-N
XLogP5.50
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.68
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-methyl-8-[(3S)-3-(2-thiophen-3-ylethyl)piperazin-1-yl]-4-thia-2,9-diazatetracyclo[8.6.0.03,7.011,13]hexadeca-1(10),3(7),5,8,14-pentaene;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-8-[(3S)-3-(2-thiophen-3-ylethyl)piperazin-1-yl]-4-thia-2,9-diazatetracyclo[8.6.0.03,7.011,13]hexadeca-1(10),3(7),5,8,14-pentaene;molecular hydrogen?
The IUPAC name of 5-methyl-8-[(3S)-3-(2-thiophen-3-ylethyl)piperazin-1-yl]-4-thia-2,9-diazatetracyclo[8.6.0.03,7.011,13]hexadeca-1(10),3(7),5,8,14-pentaene;molecular hydrogen (CID 142812453) is 5-methyl-8-[(3S)-3-(2-thiophen-3-ylethyl)piperazin-1-yl]-4-thia-2,9-diazatetracyclo[8.6.0.03,7.011,13]hexadeca-1(10),3(7),5,8,14-pentaene;molecular hydrogen.
What is the SMILES notation for 5-methyl-8-[(3S)-3-(2-thiophen-3-ylethyl)piperazin-1-yl]-4-thia-2,9-diazatetracyclo[8.6.0.03,7.011,13]hexadeca-1(10),3(7),5,8,14-pentaene;molecular hydrogen?
The canonical SMILES for 5-methyl-8-[(3S)-3-(2-thiophen-3-ylethyl)piperazin-1-yl]-4-thia-2,9-diazatetracyclo[8.6.0.03,7.011,13]hexadeca-1(10),3(7),5,8,14-pentaene;molecular hydrogen is Cc1cc2c(s1)NC1=C(N=C2N2CCN[C@@H](CCc3ccsc3)C2)C2CC2C=CC1.[H][H].[H][H].
What is the InChIKey of 5-methyl-8-[(3S)-3-(2-thiophen-3-ylethyl)piperazin-1-yl]-4-thia-2,9-diazatetracyclo[8.6.0.03,7.011,13]hexadeca-1(10),3(7),5,8,14-pentaene;molecular hydrogen?
The InChIKey is HTEHKKLIUSFSQK-BPNXFLFVSA-N. The full InChI is InChI=1S/C24H28N4S2.2H2/c1-15-11-20-23(28-9-8-25-18(13-28)6-5-16-7-10-29-14-16)27-22-19-12-17(19)3-2-4-21(22)26-24(20)30-15;;/h2-3,7,10-11,14,17-19,25-26H,4-6,8-9,12-13H2,1H3;2*1H/t17?,18-,19?;;/m0../s1.
What are the key properties of 5-methyl-8-[(3S)-3-(2-thiophen-3-ylethyl)piperazin-1-yl]-4-thia-2,9-diazatetracyclo[8.6.0.03,7.011,13]hexadeca-1(10),3(7),5,8,14-pentaene;molecular hydrogen?
5-methyl-8-[(3S)-3-(2-thiophen-3-ylethyl)piperazin-1-yl]-4-thia-2,9-diazatetracyclo[8.6.0.03,7.011,13]hexadeca-1(10),3(7),5,8,14-pentaene;molecular hydrogen has a molecular weight of 440.68 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-8-[(3S)-3-(2-thiophen-3-ylethyl)piperazin-1-yl]-4-thia-2,9-diazatetracyclo[8.6.0.03,7.011,13]hexadeca-1(10),3(7),5,8,14-pentaene;molecular hydrogen is sourced from PubChem (CID 142812453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).