N-[[1-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-pyridin-3-ylmethanamine

C17H20N6OS — CID 20926777

IUPACN-[[1-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-pyridin-3-ylmethanamine
SMILESc1cncc(CNCc2cccn2-c2nnc(N3CCOCC3)s2)c1
InChIInChI=1S/C17H20N6OS/c1-3-14(11-18-5-1)12-19-13-15-4-2-6-23(15)17-21-20-16(25-17)22-7-9-24-10-8-22/h1-6,11,19H,7-10,12-13H2
InChIKeyAYPHEEYUZDXUMX-UHFFFAOYSA-N
MW356.46 g/mol
LogP1.85
Rot. Bonds6

About N-[[1-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-pyridin-3-ylmethanamine

N-[[1-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-pyridin-3-ylmethanamine (PubChem CID 20926777) has the molecular formula C17H20N6OS and a molecular weight of 356.46 g/mol. Its IUPAC name is N-[[1-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-pyridin-3-ylmethanamine.

Molecular Properties

Compound NameN-[[1-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-pyridin-3-ylmethanamine
PubChem CID20926777
Molecular FormulaC17H20N6OS
Molecular Weight356.46 g/mol
Exact Mass356.14
IUPAC NameN-[[1-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-pyridin-3-ylmethanamine
SMILESc1cncc(CNCc2cccn2-c2nnc(N3CCOCC3)s2)c1
InChIInChI=1S/C17H20N6OS/c1-3-14(11-18-5-1)12-19-13-15-4-2-6-23(15)17-21-20-16(25-17)22-7-9-24-10-8-22/h1-6,11,19H,7-10,12-13H2
InChIKeyAYPHEEYUZDXUMX-UHFFFAOYSA-N
XLogP1.85
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-pyridin-3-ylmethanamine?
The IUPAC name of N-[[1-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-pyridin-3-ylmethanamine (CID 20926777) is N-[[1-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-pyridin-3-ylmethanamine.
What is the SMILES notation for N-[[1-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-pyridin-3-ylmethanamine?
The canonical SMILES for N-[[1-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-pyridin-3-ylmethanamine is c1cncc(CNCc2cccn2-c2nnc(N3CCOCC3)s2)c1.
What is the InChIKey of N-[[1-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-pyridin-3-ylmethanamine?
The InChIKey is AYPHEEYUZDXUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS/c1-3-14(11-18-5-1)12-19-13-15-4-2-6-23(15)17-21-20-16(25-17)22-7-9-24-10-8-22/h1-6,11,19H,7-10,12-13H2.
What are the key properties of N-[[1-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-pyridin-3-ylmethanamine?
N-[[1-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-pyridin-3-ylmethanamine has a molecular weight of 356.46 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-pyridin-3-ylmethanamine is sourced from PubChem (CID 20926777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).