N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride

C21H26Cl2N4OS — CID 119941556

IUPACN-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
SMILESCl.Cl.O=C(CC1CSCCN1)NCc1cccc(Cn2cnc3ccccc32)c1
InChIInChI=1S/C21H24N4OS.2ClH/c26-21(11-18-14-27-9-8-22-18)23-12-16-4-3-5-17(10-16)13-25-15-24-19-6-1-2-7-20(19)25;;/h1-7,10,15,18,22H,8-9,11-14H2,(H,23,26);2*1H
InChIKeySCJYTZMBKGKUJO-UHFFFAOYSA-N
MW453.44 g/mol
LogP3.64
Rot. Bonds6

About N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride

N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride (PubChem CID 119941556) has the molecular formula C21H26Cl2N4OS and a molecular weight of 453.44 g/mol. Its IUPAC name is N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride.

Molecular Properties

Compound NameN-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
PubChem CID119941556
Molecular FormulaC21H26Cl2N4OS
Molecular Weight453.44 g/mol
Exact Mass452.12
IUPAC NameN-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
SMILESCl.Cl.O=C(CC1CSCCN1)NCc1cccc(Cn2cnc3ccccc32)c1
InChIInChI=1S/C21H24N4OS.2ClH/c26-21(11-18-14-27-9-8-22-18)23-12-16-4-3-5-17(10-16)13-25-15-24-19-6-1-2-7-20(19)25;;/h1-7,10,15,18,22H,8-9,11-14H2,(H,23,26);2*1H
InChIKeySCJYTZMBKGKUJO-UHFFFAOYSA-N
XLogP3.64
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide
CID 119941144
2-thiomorpholin-3-yl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;hydrochloride
CID 119939028
N-[[3-(methoxymethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936585
N-[(3-ethoxyphenyl)methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936440
4-amino-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]butanamide
CID 119862887
N-[[3-(2-methylpropoxy)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119937835
N-[2-[[3-(benzimidazol-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]benzamide
CID 155516452
N-[(4-pyrazol-1-ylphenyl)methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936845
N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-4-methoxypiperidine-4-carboxamide;dihydrochloride
CID 119862872
1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea
CID 110911543
N-[[4-(phenoxymethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936591
N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-5-(carbamoylamino)pentanamide
CID 60602251

Frequently Asked Questions

What is the IUPAC name of N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride?
The IUPAC name of N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride (CID 119941556) is N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride.
What is the SMILES notation for N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride?
The canonical SMILES for N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride is Cl.Cl.O=C(CC1CSCCN1)NCc1cccc(Cn2cnc3ccccc32)c1.
What is the InChIKey of N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride?
The InChIKey is SCJYTZMBKGKUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS.2ClH/c26-21(11-18-14-27-9-8-22-18)23-12-16-4-3-5-17(10-16)13-25-15-24-19-6-1-2-7-20(19)25;;/h1-7,10,15,18,22H,8-9,11-14H2,(H,23,26);2*1H.
What are the key properties of N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride?
N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride has a molecular weight of 453.44 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride is sourced from PubChem (CID 119941556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).