1-[4-[(1,1-dioxo-1λ6-thia-5,8,11-triazacyclotetradec-8-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine

C24H37N5O2S — CID 45486476

IUPAC1-[4-[(1,1-dioxo-1λ6-thia-5,8,11-triazacyclotetradec-8-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine
SMILESO=S1(=O)CCCNCCN(Cc2ccc(CNCc3ccccn3)cc2)CCNCCC1
InChIInChI=1S/C24H37N5O2S/c30-32(31)17-3-10-25-13-15-29(16-14-26-11-4-18-32)21-23-8-6-22(7-9-23)19-27-20-24-5-1-2-12-28-24/h1-2,5-9,12,25-27H,3-4,10-11,13-21H2
InChIKeyVPPRJOSLYNKCND-UHFFFAOYSA-N
MW459.66 g/mol
LogP1.56
Rot. Bonds6

About 1-[4-[(1,1-dioxo-1λ6-thia-5,8,11-triazacyclotetradec-8-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine

1-[4-[(1,1-dioxo-1λ6-thia-5,8,11-triazacyclotetradec-8-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 45486476) has the molecular formula C24H37N5O2S and a molecular weight of 459.66 g/mol. Its IUPAC name is 1-[4-[(1,1-dioxo-1λ6-thia-5,8,11-triazacyclotetradec-8-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[4-[(1,1-dioxo-1λ6-thia-5,8,11-triazacyclotetradec-8-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine
PubChem CID45486476
Molecular FormulaC24H37N5O2S
Molecular Weight459.66 g/mol
Exact Mass459.27
IUPAC Name1-[4-[(1,1-dioxo-1λ6-thia-5,8,11-triazacyclotetradec-8-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine
SMILESO=S1(=O)CCCNCCN(Cc2ccc(CNCc3ccccn3)cc2)CCNCCC1
InChIInChI=1S/C24H37N5O2S/c30-32(31)17-3-10-25-13-15-29(16-14-26-11-4-18-32)21-23-8-6-22(7-9-23)19-27-20-24-5-1-2-12-28-24/h1-2,5-9,12,25-27H,3-4,10-11,13-21H2
InChIKeyVPPRJOSLYNKCND-UHFFFAOYSA-N
XLogP1.56
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.66
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1,1-dioxo-1λ6-thia-5,8,11-triazacyclotetradec-8-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 1-[4-[(1,1-dioxo-1λ6-thia-5,8,11-triazacyclotetradec-8-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine (CID 45486476) is 1-[4-[(1,1-dioxo-1λ6-thia-5,8,11-triazacyclotetradec-8-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[4-[(1,1-dioxo-1λ6-thia-5,8,11-triazacyclotetradec-8-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[4-[(1,1-dioxo-1λ6-thia-5,8,11-triazacyclotetradec-8-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine is O=S1(=O)CCCNCCN(Cc2ccc(CNCc3ccccn3)cc2)CCNCCC1.
What is the InChIKey of 1-[4-[(1,1-dioxo-1λ6-thia-5,8,11-triazacyclotetradec-8-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine?
The InChIKey is VPPRJOSLYNKCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O2S/c30-32(31)17-3-10-25-13-15-29(16-14-26-11-4-18-32)21-23-8-6-22(7-9-23)19-27-20-24-5-1-2-12-28-24/h1-2,5-9,12,25-27H,3-4,10-11,13-21H2.
What are the key properties of 1-[4-[(1,1-dioxo-1λ6-thia-5,8,11-triazacyclotetradec-8-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine?
1-[4-[(1,1-dioxo-1λ6-thia-5,8,11-triazacyclotetradec-8-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine has a molecular weight of 459.66 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1,1-dioxo-1λ6-thia-5,8,11-triazacyclotetradec-8-yl)methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 45486476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).