2-thiomorpholin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;dihydrochloride

C15H21Cl2N5OS — CID 119941652

IUPAC2-thiomorpholin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;dihydrochloride
SMILESCl.Cl.O=C(CC1CSCCN1)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C15H19N5OS.2ClH/c21-15(7-13-9-22-6-5-17-13)18-8-12-1-3-14(4-2-12)20-11-16-10-19-20;;/h1-4,10-11,13,17H,5-9H2,(H,18,21);2*1H
InChIKeyBLRKGEMHDWLJIC-UHFFFAOYSA-N
MW390.34 g/mol
LogP1.82
Rot. Bonds5

About 2-thiomorpholin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;dihydrochloride

2-thiomorpholin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;dihydrochloride (PubChem CID 119941652) has the molecular formula C15H21Cl2N5OS and a molecular weight of 390.34 g/mol. Its IUPAC name is 2-thiomorpholin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-thiomorpholin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;dihydrochloride
PubChem CID119941652
Molecular FormulaC15H21Cl2N5OS
Molecular Weight390.34 g/mol
Exact Mass389.08
IUPAC Name2-thiomorpholin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;dihydrochloride
SMILESCl.Cl.O=C(CC1CSCCN1)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C15H19N5OS.2ClH/c21-15(7-13-9-22-6-5-17-13)18-8-12-1-3-14(4-2-12)20-11-16-10-19-20;;/h1-4,10-11,13,17H,5-9H2,(H,18,21);2*1H
InChIKeyBLRKGEMHDWLJIC-UHFFFAOYSA-N
XLogP1.82
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-thiomorpholin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 119941653
2-thiomorpholin-3-yl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;hydrochloride
CID 119939028
N-[(4-pyrazol-1-ylphenyl)methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936845
2-pyrrolidin-2-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 119866390
2-thiomorpholin-3-yl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 119935563
N-[(4-methylphenyl)methyl]-2-thiomorpholin-3-ylacetamide
CID 66422601
2-thiomorpholin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride
CID 119935770
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide
CID 119941680
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119940823
N-[[4-(phenoxymethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936591
N-(pyrimidin-4-ylmethyl)-2-thiomorpholin-3-ylacetamide
CID 114110925
2-thiomorpholin-3-yl-N-(thiophen-3-ylmethyl)acetamide
CID 66422898

Frequently Asked Questions

What is the IUPAC name of 2-thiomorpholin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;dihydrochloride?
The IUPAC name of 2-thiomorpholin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;dihydrochloride (CID 119941652) is 2-thiomorpholin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-thiomorpholin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;dihydrochloride?
The canonical SMILES for 2-thiomorpholin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;dihydrochloride is Cl.Cl.O=C(CC1CSCCN1)NCc1ccc(-n2cncn2)cc1.
What is the InChIKey of 2-thiomorpholin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;dihydrochloride?
The InChIKey is BLRKGEMHDWLJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS.2ClH/c21-15(7-13-9-22-6-5-17-13)18-8-12-1-3-14(4-2-12)20-11-16-10-19-20;;/h1-4,10-11,13,17H,5-9H2,(H,18,21);2*1H.
What are the key properties of 2-thiomorpholin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;dihydrochloride?
2-thiomorpholin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;dihydrochloride has a molecular weight of 390.34 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiomorpholin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;dihydrochloride is sourced from PubChem (CID 119941652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).