N-[2-[[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]methyl]-6-methylcyclohexyl]acetamide

C14H23BrN4OS — CID 170024898

IUPACN-[2-[[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]methyl]-6-methylcyclohexyl]acetamide
SMILESCCN(CC1CCCC(C)C1NC(C)=O)c1nnc(Br)s1
InChIInChI=1S/C14H23BrN4OS/c1-4-19(14-18-17-13(15)21-14)8-11-7-5-6-9(2)12(11)16-10(3)20/h9,11-12H,4-8H2,1-3H3,(H,16,20)
InChIKeyAVTOEFDOSWNDEQ-UHFFFAOYSA-N
MW375.34 g/mol
LogP3.07
Rot. Bonds5

About N-[2-[[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]methyl]-6-methylcyclohexyl]acetamide

N-[2-[[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]methyl]-6-methylcyclohexyl]acetamide (PubChem CID 170024898) has the molecular formula C14H23BrN4OS and a molecular weight of 375.34 g/mol. Its IUPAC name is N-[2-[[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]methyl]-6-methylcyclohexyl]acetamide.

Molecular Properties

Compound NameN-[2-[[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]methyl]-6-methylcyclohexyl]acetamide
PubChem CID170024898
Molecular FormulaC14H23BrN4OS
Molecular Weight375.34 g/mol
Exact Mass374.08
IUPAC NameN-[2-[[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]methyl]-6-methylcyclohexyl]acetamide
SMILESCCN(CC1CCCC(C)C1NC(C)=O)c1nnc(Br)s1
InChIInChI=1S/C14H23BrN4OS/c1-4-19(14-18-17-13(15)21-14)8-11-7-5-6-9(2)12(11)16-10(3)20/h9,11-12H,4-8H2,1-3H3,(H,16,20)
InChIKeyAVTOEFDOSWNDEQ-UHFFFAOYSA-N
XLogP3.07
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]methyl]-6-methylcyclohexyl]acetamide?
The IUPAC name of N-[2-[[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]methyl]-6-methylcyclohexyl]acetamide (CID 170024898) is N-[2-[[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]methyl]-6-methylcyclohexyl]acetamide.
What is the SMILES notation for N-[2-[[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]methyl]-6-methylcyclohexyl]acetamide?
The canonical SMILES for N-[2-[[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]methyl]-6-methylcyclohexyl]acetamide is CCN(CC1CCCC(C)C1NC(C)=O)c1nnc(Br)s1.
What is the InChIKey of N-[2-[[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]methyl]-6-methylcyclohexyl]acetamide?
The InChIKey is AVTOEFDOSWNDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4OS/c1-4-19(14-18-17-13(15)21-14)8-11-7-5-6-9(2)12(11)16-10(3)20/h9,11-12H,4-8H2,1-3H3,(H,16,20).
What are the key properties of N-[2-[[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]methyl]-6-methylcyclohexyl]acetamide?
N-[2-[[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]methyl]-6-methylcyclohexyl]acetamide has a molecular weight of 375.34 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(5-bromo-1,3,4-thiadiazol-2-yl)-ethylamino]methyl]-6-methylcyclohexyl]acetamide is sourced from PubChem (CID 170024898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).