1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]methanamine

C19H26N4S — CID 71931389

IUPAC1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]methanamine
SMILESc1cc(CNCc2csc(C3CC3)n2)cc(N2CCCCCC2)n1
InChIInChI=1S/C19H26N4S/c1-2-4-10-23(9-3-1)18-11-15(7-8-21-18)12-20-13-17-14-24-19(22-17)16-5-6-16/h7-8,11,14,16,20H,1-6,9-10,12-13H2
InChIKeyNHFOZNWLBDHONX-UHFFFAOYSA-N
MW342.51 g/mol
LogP4.09
Rot. Bonds6

About 1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]methanamine

1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]methanamine (PubChem CID 71931389) has the molecular formula C19H26N4S and a molecular weight of 342.51 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]methanamine
PubChem CID71931389
Molecular FormulaC19H26N4S
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC Name1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]methanamine
SMILESc1cc(CNCc2csc(C3CC3)n2)cc(N2CCCCCC2)n1
InChIInChI=1S/C19H26N4S/c1-2-4-10-23(9-3-1)18-11-15(7-8-21-18)12-20-13-17-14-24-19(22-17)16-5-6-16/h7-8,11,14,16,20H,1-6,9-10,12-13H2
InChIKeyNHFOZNWLBDHONX-UHFFFAOYSA-N
XLogP4.09
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]methanamine (CID 71931389) is 1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]methanamine is c1cc(CNCc2csc(C3CC3)n2)cc(N2CCCCCC2)n1.
What is the InChIKey of 1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]methanamine?
The InChIKey is NHFOZNWLBDHONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4S/c1-2-4-10-23(9-3-1)18-11-15(7-8-21-18)12-20-13-17-14-24-19(22-17)16-5-6-16/h7-8,11,14,16,20H,1-6,9-10,12-13H2.
What are the key properties of 1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]methanamine?
1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]methanamine has a molecular weight of 342.51 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]methanamine is sourced from PubChem (CID 71931389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).