3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

C20H22N6S — CID 175782747

IUPAC3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESNc1nc2ccsc2c2c1ncn2Cc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C20H22N6S/c21-20-17-18(19-16(24-20)5-10-27-19)26(13-23-17)12-15-3-1-14(2-4-15)11-25-8-6-22-7-9-25/h1-5,10,13,22H,6-9,11-12H2,(H2,21,24)
InChIKeyUJOUIYRLQQQQOH-UHFFFAOYSA-N
MW378.51 g/mol
LogP2.68
Rot. Bonds4

About 3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (PubChem CID 175782747) has the molecular formula C20H22N6S and a molecular weight of 378.51 g/mol. Its IUPAC name is 3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-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 Name3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
PubChem CID175782747
Molecular FormulaC20H22N6S
Molecular Weight378.51 g/mol
Exact Mass378.16
IUPAC Name3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESNc1nc2ccsc2c2c1ncn2Cc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C20H22N6S/c21-20-17-18(19-16(24-20)5-10-27-19)26(13-23-17)12-15-3-1-14(2-4-15)11-25-8-6-22-7-9-25/h1-5,10,13,22H,6-9,11-12H2,(H2,21,24)
InChIKeyUJOUIYRLQQQQOH-UHFFFAOYSA-N
XLogP2.68
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-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 3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-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 3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (CID 175782747) is 3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-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 3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-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 3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is Nc1nc2ccsc2c2c1ncn2Cc1ccc(CN2CCNCC2)cc1.
What is the InChIKey of 3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-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 UJOUIYRLQQQQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6S/c21-20-17-18(19-16(24-20)5-10-27-19)26(13-23-17)12-15-3-1-14(2-4-15)11-25-8-6-22-7-9-25/h1-5,10,13,22H,6-9,11-12H2,(H2,21,24).
What are the key properties of 3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-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 378.51 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-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 175782747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).