4-cyclopentyl-7-methyl-3-(2-piperidin-4-ylethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene

C21H28N4S — CID 139938388

IUPAC4-cyclopentyl-7-methyl-3-(2-piperidin-4-ylethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
SMILESCc1nc2ccsc2c2c1nc(C1CCCC1)n2CCC1CCNCC1
InChIInChI=1S/C21H28N4S/c1-14-18-19(20-17(23-14)9-13-26-20)25(12-8-15-6-10-22-11-7-15)21(24-18)16-4-2-3-5-16/h9,13,15-16,22H,2-8,10-12H2,1H3
InChIKeyGTQRQVXVKPWZCY-UHFFFAOYSA-N
MW368.55 g/mol
LogP5.00
Rot. Bonds4

About 4-cyclopentyl-7-methyl-3-(2-piperidin-4-ylethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene

4-cyclopentyl-7-methyl-3-(2-piperidin-4-ylethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene (PubChem CID 139938388) has the molecular formula C21H28N4S and a molecular weight of 368.55 g/mol. Its IUPAC name is 4-cyclopentyl-7-methyl-3-(2-piperidin-4-ylethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene.

Molecular Properties

Compound Name4-cyclopentyl-7-methyl-3-(2-piperidin-4-ylethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
PubChem CID139938388
Molecular FormulaC21H28N4S
Molecular Weight368.55 g/mol
Exact Mass368.20
IUPAC Name4-cyclopentyl-7-methyl-3-(2-piperidin-4-ylethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
SMILESCc1nc2ccsc2c2c1nc(C1CCCC1)n2CCC1CCNCC1
InChIInChI=1S/C21H28N4S/c1-14-18-19(20-17(23-14)9-13-26-20)25(12-8-15-6-10-22-11-7-15)21(24-18)16-4-2-3-5-16/h9,13,15-16,22H,2-8,10-12H2,1H3
InChIKeyGTQRQVXVKPWZCY-UHFFFAOYSA-N
XLogP5.00
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.55
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-7-methyl-3-(2-piperidin-4-ylethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The IUPAC name of 4-cyclopentyl-7-methyl-3-(2-piperidin-4-ylethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene (CID 139938388) is 4-cyclopentyl-7-methyl-3-(2-piperidin-4-ylethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene.
What is the SMILES notation for 4-cyclopentyl-7-methyl-3-(2-piperidin-4-ylethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The canonical SMILES for 4-cyclopentyl-7-methyl-3-(2-piperidin-4-ylethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene is Cc1nc2ccsc2c2c1nc(C1CCCC1)n2CCC1CCNCC1.
What is the InChIKey of 4-cyclopentyl-7-methyl-3-(2-piperidin-4-ylethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The InChIKey is GTQRQVXVKPWZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4S/c1-14-18-19(20-17(23-14)9-13-26-20)25(12-8-15-6-10-22-11-7-15)21(24-18)16-4-2-3-5-16/h9,13,15-16,22H,2-8,10-12H2,1H3.
What are the key properties of 4-cyclopentyl-7-methyl-3-(2-piperidin-4-ylethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
4-cyclopentyl-7-methyl-3-(2-piperidin-4-ylethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene has a molecular weight of 368.55 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-7-methyl-3-(2-piperidin-4-ylethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene is sourced from PubChem (CID 139938388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).