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

C24H37N5S — CID 20610177

IUPACN-(pyridin-2-ylmethyl)-1-[4-(1-thia-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]methanamine
SMILESc1ccc(CNCc2ccc(CN3CCNCCCSCCCNCC3)cc2)nc1
InChIInChI=1S/C24H37N5S/c1-2-12-28-24(5-1)20-27-19-22-6-8-23(9-7-22)21-29-15-13-25-10-3-17-30-18-4-11-26-14-16-29/h1-2,5-9,12,25-27H,3-4,10-11,13-21H2
InChIKeyFGBPUOCVXGNHPY-UHFFFAOYSA-N
MW427.66 g/mol
LogP2.88
Rot. Bonds6

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

N-(pyridin-2-ylmethyl)-1-[4-(1-thia-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]methanamine (PubChem CID 20610177) has the molecular formula C24H37N5S and a molecular weight of 427.66 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-1-[4-(1-thia-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-1-[4-(1-thia-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]methanamine
PubChem CID20610177
Molecular FormulaC24H37N5S
Molecular Weight427.66 g/mol
Exact Mass427.28
IUPAC NameN-(pyridin-2-ylmethyl)-1-[4-(1-thia-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]methanamine
SMILESc1ccc(CNCc2ccc(CN3CCNCCCSCCCNCC3)cc2)nc1
InChIInChI=1S/C24H37N5S/c1-2-12-28-24(5-1)20-27-19-22-6-8-23(9-7-22)21-29-15-13-25-10-3-17-30-18-4-11-26-14-16-29/h1-2,5-9,12,25-27H,3-4,10-11,13-21H2
InChIKeyFGBPUOCVXGNHPY-UHFFFAOYSA-N
XLogP2.88
TPSA52.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.66
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-1-[4-(1-thia-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]methanamine?
The IUPAC name of N-(pyridin-2-ylmethyl)-1-[4-(1-thia-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]methanamine (CID 20610177) is N-(pyridin-2-ylmethyl)-1-[4-(1-thia-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]methanamine.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-1-[4-(1-thia-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]methanamine?
The canonical SMILES for N-(pyridin-2-ylmethyl)-1-[4-(1-thia-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]methanamine is c1ccc(CNCc2ccc(CN3CCNCCCSCCCNCC3)cc2)nc1.
What is the InChIKey of N-(pyridin-2-ylmethyl)-1-[4-(1-thia-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]methanamine?
The InChIKey is FGBPUOCVXGNHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5S/c1-2-12-28-24(5-1)20-27-19-22-6-8-23(9-7-22)21-29-15-13-25-10-3-17-30-18-4-11-26-14-16-29/h1-2,5-9,12,25-27H,3-4,10-11,13-21H2.
What are the key properties of N-(pyridin-2-ylmethyl)-1-[4-(1-thia-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]methanamine?
N-(pyridin-2-ylmethyl)-1-[4-(1-thia-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]methanamine has a molecular weight of 427.66 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)-1-[4-(1-thia-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]methanamine is sourced from PubChem (CID 20610177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).