2-[4-[3-(3-imino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)propyl]piperazin-1-yl]benzonitrile

C24H29N7S — CID 22464581

IUPAC2-[4-[3-(3-imino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)propyl]piperazin-1-yl]benzonitrile
SMILES[H]/N=c1/c2c3c(sc2ncn1CCCN1CCN(c2ccccc2C#N)CC1)CN(C)CC3
InChIInChI=1S/C24H29N7S/c1-28-10-7-19-21(16-28)32-24-22(19)23(26)31(17-27-24)9-4-8-29-11-13-30(14-12-29)20-6-3-2-5-18(20)15-25/h2-3,5-6,17,26H,4,7-14,16H2,1H3/b26-23-
InChIKeyMHDADVUQZVZFCY-RWEWTDSWSA-N
MW447.61 g/mol
LogP2.65
Rot. Bonds5

About 2-[4-[3-(3-imino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)propyl]piperazin-1-yl]benzonitrile

2-[4-[3-(3-imino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)propyl]piperazin-1-yl]benzonitrile (PubChem CID 22464581) has the molecular formula C24H29N7S and a molecular weight of 447.61 g/mol. Its IUPAC name is 2-[4-[3-(3-imino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)propyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[3-(3-imino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)propyl]piperazin-1-yl]benzonitrile
PubChem CID22464581
Molecular FormulaC24H29N7S
Molecular Weight447.61 g/mol
Exact Mass447.22
IUPAC Name2-[4-[3-(3-imino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)propyl]piperazin-1-yl]benzonitrile
SMILES[H]/N=c1/c2c3c(sc2ncn1CCCN1CCN(c2ccccc2C#N)CC1)CN(C)CC3
InChIInChI=1S/C24H29N7S/c1-28-10-7-19-21(16-28)32-24-22(19)23(26)31(17-27-24)9-4-8-29-11-13-30(14-12-29)20-6-3-2-5-18(20)15-25/h2-3,5-6,17,26H,4,7-14,16H2,1H3/b26-23-
InChIKeyMHDADVUQZVZFCY-RWEWTDSWSA-N
XLogP2.65
TPSA75.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[3-(3-imino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)propyl]piperazin-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-imino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)propyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[3-(3-imino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)propyl]piperazin-1-yl]benzonitrile (CID 22464581) is 2-[4-[3-(3-imino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)propyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[3-(3-imino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)propyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[3-(3-imino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)propyl]piperazin-1-yl]benzonitrile is [H]/N=c1/c2c3c(sc2ncn1CCCN1CCN(c2ccccc2C#N)CC1)CN(C)CC3.
What is the InChIKey of 2-[4-[3-(3-imino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)propyl]piperazin-1-yl]benzonitrile?
The InChIKey is MHDADVUQZVZFCY-RWEWTDSWSA-N. The full InChI is InChI=1S/C24H29N7S/c1-28-10-7-19-21(16-28)32-24-22(19)23(26)31(17-27-24)9-4-8-29-11-13-30(14-12-29)20-6-3-2-5-18(20)15-25/h2-3,5-6,17,26H,4,7-14,16H2,1H3/b26-23-.
What are the key properties of 2-[4-[3-(3-imino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)propyl]piperazin-1-yl]benzonitrile?
2-[4-[3-(3-imino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)propyl]piperazin-1-yl]benzonitrile has a molecular weight of 447.61 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-imino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)propyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 22464581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).