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

C22H33N5S — CID 168966279

IUPACN-tert-butyl-4-butyl-11-(1-methylpiperidin-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(NC(C)(C)C)nc3cc(C4CCN(C)CC4)sc3c2[nH]1
InChIInChI=1S/C22H33N5S/c1-6-7-8-17-24-18-19(25-17)21(26-22(2,3)4)23-15-13-16(28-20(15)18)14-9-11-27(5)12-10-14/h13-14H,6-12H2,1-5H3,(H,23,26)(H,24,25)
InChIKeyZISQPEXHYCYBOD-UHFFFAOYSA-N
MW399.61 g/mol
LogP5.53
Rot. Bonds5

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

N-tert-butyl-4-butyl-11-(1-methylpiperidin-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 168966279) has the molecular formula C22H33N5S and a molecular weight of 399.61 g/mol. Its IUPAC name is N-tert-butyl-4-butyl-11-(1-methylpiperidin-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 NameN-tert-butyl-4-butyl-11-(1-methylpiperidin-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 CID168966279
Molecular FormulaC22H33N5S
Molecular Weight399.61 g/mol
Exact Mass399.25
IUPAC NameN-tert-butyl-4-butyl-11-(1-methylpiperidin-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(NC(C)(C)C)nc3cc(C4CCN(C)CC4)sc3c2[nH]1
InChIInChI=1S/C22H33N5S/c1-6-7-8-17-24-18-19(25-17)21(26-22(2,3)4)23-15-13-16(28-20(15)18)14-9-11-27(5)12-10-14/h13-14H,6-12H2,1-5H3,(H,23,26)(H,24,25)
InChIKeyZISQPEXHYCYBOD-UHFFFAOYSA-N
XLogP5.53
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.61
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-butyl-11-(1-methylpiperidin-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 N-tert-butyl-4-butyl-11-(1-methylpiperidin-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 168966279) is N-tert-butyl-4-butyl-11-(1-methylpiperidin-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 N-tert-butyl-4-butyl-11-(1-methylpiperidin-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 N-tert-butyl-4-butyl-11-(1-methylpiperidin-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(NC(C)(C)C)nc3cc(C4CCN(C)CC4)sc3c2[nH]1.
What is the InChIKey of N-tert-butyl-4-butyl-11-(1-methylpiperidin-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 ZISQPEXHYCYBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5S/c1-6-7-8-17-24-18-19(25-17)21(26-22(2,3)4)23-15-13-16(28-20(15)18)14-9-11-27(5)12-10-14/h13-14H,6-12H2,1-5H3,(H,23,26)(H,24,25).
What are the key properties of N-tert-butyl-4-butyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
N-tert-butyl-4-butyl-11-(1-methylpiperidin-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 399.61 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-butyl-11-(1-methylpiperidin-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 168966279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).