3-(2-piperidin-4-ylethyl)-4-(1H-pyrrol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene

C19H21N5S — CID 139938417

IUPAC3-(2-piperidin-4-ylethyl)-4-(1H-pyrrol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
SMILESc1c[nH]c(-c2nc3cnc4ccsc4c3n2CCC2CCNCC2)c1
InChIInChI=1S/C19H21N5S/c1-2-15(21-7-1)19-23-16-12-22-14-6-11-25-18(14)17(16)24(19)10-5-13-3-8-20-9-4-13/h1-2,6-7,11-13,20-21H,3-5,8-10H2
InChIKeyWVFWARCDJVISHT-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.03
Rot. Bonds4

About 3-(2-piperidin-4-ylethyl)-4-(1H-pyrrol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene

3-(2-piperidin-4-ylethyl)-4-(1H-pyrrol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene (PubChem CID 139938417) has the molecular formula C19H21N5S and a molecular weight of 351.48 g/mol. Its IUPAC name is 3-(2-piperidin-4-ylethyl)-4-(1H-pyrrol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene.

Molecular Properties

Compound Name3-(2-piperidin-4-ylethyl)-4-(1H-pyrrol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
PubChem CID139938417
Molecular FormulaC19H21N5S
Molecular Weight351.48 g/mol
Exact Mass351.15
IUPAC Name3-(2-piperidin-4-ylethyl)-4-(1H-pyrrol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
SMILESc1c[nH]c(-c2nc3cnc4ccsc4c3n2CCC2CCNCC2)c1
InChIInChI=1S/C19H21N5S/c1-2-15(21-7-1)19-23-16-12-22-14-6-11-25-18(14)17(16)24(19)10-5-13-3-8-20-9-4-13/h1-2,6-7,11-13,20-21H,3-5,8-10H2
InChIKeyWVFWARCDJVISHT-UHFFFAOYSA-N
XLogP4.03
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(2-piperidin-4-ylethyl)-4-(1H-pyrrol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene with MolForge

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Related Compounds

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
7-chloro-2-phenyl-1-(2-piperidin-4-ylethyl)imidazo[4,5-c]quinoline
CID 139938348
2-[7-chloro-1-(2-piperidin-4-ylethyl)imidazo[4,5-c]quinolin-2-yl]phenol
CID 135531253
7,10-dimethyl-3-(2-piperidin-4-ylethyl)-4-thiophen-2-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
CID 139938427
4-[2-(2,5-dimethylimidazol-1-yl)ethyl]piperidine
CID 172909232
(1R)-1-[3-[(4R)-3-fluoropiperidin-4-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol
CID 146676240
1-(piperidin-4-ylmethyl)-2-thiophen-2-ylbenzimidazole
CID 82149676
5-methyl-2-(pyrrolidin-3-ylmethyl)-4-(1H-pyrrol-2-yl)-1,3-thiazole
CID 116829024
8-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 58155510
N-benzyl-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 58155633
2-[2-(4-chlorophenyl)ethyl]-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purine
CID 58155568
2-(piperidin-4-ylmethyl)thieno[3,2-d]pyrimidine
CID 141198481

Frequently Asked Questions

What is the IUPAC name of 3-(2-piperidin-4-ylethyl)-4-(1H-pyrrol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The IUPAC name of 3-(2-piperidin-4-ylethyl)-4-(1H-pyrrol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene (CID 139938417) is 3-(2-piperidin-4-ylethyl)-4-(1H-pyrrol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene.
What is the SMILES notation for 3-(2-piperidin-4-ylethyl)-4-(1H-pyrrol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The canonical SMILES for 3-(2-piperidin-4-ylethyl)-4-(1H-pyrrol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene is c1c[nH]c(-c2nc3cnc4ccsc4c3n2CCC2CCNCC2)c1.
What is the InChIKey of 3-(2-piperidin-4-ylethyl)-4-(1H-pyrrol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The InChIKey is WVFWARCDJVISHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5S/c1-2-15(21-7-1)19-23-16-12-22-14-6-11-25-18(14)17(16)24(19)10-5-13-3-8-20-9-4-13/h1-2,6-7,11-13,20-21H,3-5,8-10H2.
What are the key properties of 3-(2-piperidin-4-ylethyl)-4-(1H-pyrrol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
3-(2-piperidin-4-ylethyl)-4-(1H-pyrrol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene has a molecular weight of 351.48 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-piperidin-4-ylethyl)-4-(1H-pyrrol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene is sourced from PubChem (CID 139938417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).