3-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C17H17ClN6S — CID 136980233

IUPAC3-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESClc1ccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)s1
InChIInChI=1S/C17H17ClN6S/c18-14-2-1-12(25-14)9-23-7-4-11(5-8-23)15-16-13-3-6-19-17(13)20-10-24(16)22-21-15/h1-3,6,10-11,19H,4-5,7-9H2
InChIKeyCXSDCJPPHASQQC-UHFFFAOYSA-N
MW372.89 g/mol
LogP3.70
Rot. Bonds3

About 3-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

3-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 136980233) has the molecular formula C17H17ClN6S and a molecular weight of 372.89 g/mol. Its IUPAC name is 3-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name3-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID136980233
Molecular FormulaC17H17ClN6S
Molecular Weight372.89 g/mol
Exact Mass372.09
IUPAC Name3-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESClc1ccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)s1
InChIInChI=1S/C17H17ClN6S/c18-14-2-1-12(25-14)9-23-7-4-11(5-8-23)15-16-13-3-6-19-17(13)20-10-24(16)22-21-15/h1-3,6,10-11,19H,4-5,7-9H2
InChIKeyCXSDCJPPHASQQC-UHFFFAOYSA-N
XLogP3.70
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.89
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 3-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 136980233) is 3-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 3-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 3-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Clc1ccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)s1.
What is the InChIKey of 3-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is CXSDCJPPHASQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6S/c18-14-2-1-12(25-14)9-23-7-4-11(5-8-23)15-16-13-3-6-19-17(13)20-10-24(16)22-21-15/h1-3,6,10-11,19H,4-5,7-9H2.
What are the key properties of 3-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
3-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 372.89 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 136980233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).