N-[2-[4-(aminomethyl)phenyl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide

C18H19N5OS — CID 138586426

IUPACN-[2-[4-(aminomethyl)phenyl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide
SMILESCC(=O)NC(Cc1ccc(CN)cc1)c1nnc(-c2ccccn2)s1
InChIInChI=1S/C18H19N5OS/c1-12(24)21-16(10-13-5-7-14(11-19)8-6-13)18-23-22-17(25-18)15-4-2-3-9-20-15/h2-9,16H,10-11,19H2,1H3,(H,21,24)
InChIKeyXBVMCZDZURVNDO-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.48
Rot. Bonds6

About N-[2-[4-(aminomethyl)phenyl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide

N-[2-[4-(aminomethyl)phenyl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide (PubChem CID 138586426) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is N-[2-[4-(aminomethyl)phenyl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(aminomethyl)phenyl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide
PubChem CID138586426
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC NameN-[2-[4-(aminomethyl)phenyl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide
SMILESCC(=O)NC(Cc1ccc(CN)cc1)c1nnc(-c2ccccn2)s1
InChIInChI=1S/C18H19N5OS/c1-12(24)21-16(10-13-5-7-14(11-19)8-6-13)18-23-22-17(25-18)15-4-2-3-9-20-15/h2-9,16H,10-11,19H2,1H3,(H,21,24)
InChIKeyXBVMCZDZURVNDO-UHFFFAOYSA-N
XLogP2.48
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(aminomethyl)phenyl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide?
The IUPAC name of N-[2-[4-(aminomethyl)phenyl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide (CID 138586426) is N-[2-[4-(aminomethyl)phenyl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide.
What is the SMILES notation for N-[2-[4-(aminomethyl)phenyl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide?
The canonical SMILES for N-[2-[4-(aminomethyl)phenyl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide is CC(=O)NC(Cc1ccc(CN)cc1)c1nnc(-c2ccccn2)s1.
What is the InChIKey of N-[2-[4-(aminomethyl)phenyl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide?
The InChIKey is XBVMCZDZURVNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-12(24)21-16(10-13-5-7-14(11-19)8-6-13)18-23-22-17(25-18)15-4-2-3-9-20-15/h2-9,16H,10-11,19H2,1H3,(H,21,24).
What are the key properties of N-[2-[4-(aminomethyl)phenyl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide?
N-[2-[4-(aminomethyl)phenyl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide has a molecular weight of 353.45 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(aminomethyl)phenyl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide is sourced from PubChem (CID 138586426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).