4-butyl-3-[(1-methylpiperidin-4-yl)methyl]-11-(oxan-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

C24H35N5OS — CID 168966281

IUPAC4-butyl-3-[(1-methylpiperidin-4-yl)methyl]-11-(oxan-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCCCCc1nc2c(N)nc3cc(C4CCOCC4)sc3c2n1CC1CCN(C)CC1
InChIInChI=1S/C24H35N5OS/c1-3-4-5-20-27-21-22(29(20)15-16-6-10-28(2)11-7-16)23-18(26-24(21)25)14-19(31-23)17-8-12-30-13-9-17/h14,16-17H,3-13,15H2,1-2H3,(H2,25,26)
InChIKeyMJLZSNICYDRNOM-UHFFFAOYSA-N
MW441.65 g/mol
LogP4.81
Rot. Bonds6

About 4-butyl-3-[(1-methylpiperidin-4-yl)methyl]-11-(oxan-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

4-butyl-3-[(1-methylpiperidin-4-yl)methyl]-11-(oxan-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (PubChem CID 168966281) has the molecular formula C24H35N5OS and a molecular weight of 441.65 g/mol. Its IUPAC name is 4-butyl-3-[(1-methylpiperidin-4-yl)methyl]-11-(oxan-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.

Molecular Properties

Compound Name4-butyl-3-[(1-methylpiperidin-4-yl)methyl]-11-(oxan-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
PubChem CID168966281
Molecular FormulaC24H35N5OS
Molecular Weight441.65 g/mol
Exact Mass441.26
IUPAC Name4-butyl-3-[(1-methylpiperidin-4-yl)methyl]-11-(oxan-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCCCCc1nc2c(N)nc3cc(C4CCOCC4)sc3c2n1CC1CCN(C)CC1
InChIInChI=1S/C24H35N5OS/c1-3-4-5-20-27-21-22(29(20)15-16-6-10-28(2)11-7-16)23-18(26-24(21)25)14-19(31-23)17-8-12-30-13-9-17/h14,16-17H,3-13,15H2,1-2H3,(H2,25,26)
InChIKeyMJLZSNICYDRNOM-UHFFFAOYSA-N
XLogP4.81
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.65
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-butyl-3-[(1-methylpiperidin-4-yl)methyl]-11-(oxan-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[(1-methylpiperidin-4-yl)methyl]-11-(oxan-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The IUPAC name of 4-butyl-3-[(1-methylpiperidin-4-yl)methyl]-11-(oxan-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (CID 168966281) is 4-butyl-3-[(1-methylpiperidin-4-yl)methyl]-11-(oxan-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.
What is the SMILES notation for 4-butyl-3-[(1-methylpiperidin-4-yl)methyl]-11-(oxan-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The canonical SMILES for 4-butyl-3-[(1-methylpiperidin-4-yl)methyl]-11-(oxan-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is CCCCc1nc2c(N)nc3cc(C4CCOCC4)sc3c2n1CC1CCN(C)CC1.
What is the InChIKey of 4-butyl-3-[(1-methylpiperidin-4-yl)methyl]-11-(oxan-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The InChIKey is MJLZSNICYDRNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5OS/c1-3-4-5-20-27-21-22(29(20)15-16-6-10-28(2)11-7-16)23-18(26-24(21)25)14-19(31-23)17-8-12-30-13-9-17/h14,16-17H,3-13,15H2,1-2H3,(H2,25,26).
What are the key properties of 4-butyl-3-[(1-methylpiperidin-4-yl)methyl]-11-(oxan-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
4-butyl-3-[(1-methylpiperidin-4-yl)methyl]-11-(oxan-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine has a molecular weight of 441.65 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[(1-methylpiperidin-4-yl)methyl]-11-(oxan-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is sourced from PubChem (CID 168966281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).