N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine-4-carboxamide

C16H21N5OS — CID 71859690

IUPACN-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine-4-carboxamide
SMILESCC1(C)CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CCS1
InChIInChI=1S/C16H21N5OS/c1-16(2)11-20(7-8-23-16)15(22)19-10-13-3-4-14(18-9-13)21-6-5-17-12-21/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,19,22)
InChIKeyBRVVXMRYQVFRAB-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.30
Rot. Bonds3

About N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine-4-carboxamide

N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine-4-carboxamide (PubChem CID 71859690) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine-4-carboxamide
PubChem CID71859690
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC NameN-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine-4-carboxamide
SMILESCC1(C)CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CCS1
InChIInChI=1S/C16H21N5OS/c1-16(2)11-20(7-8-23-16)15(22)19-10-13-3-4-14(18-9-13)21-6-5-17-12-21/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,19,22)
InChIKeyBRVVXMRYQVFRAB-UHFFFAOYSA-N
XLogP2.30
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 38205199
1-(1-adamantylmethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 36968166
N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-isocyanoacetamide
CID 164823089
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea
CID 136580013
N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
CID 167970447
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488895
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(2-phenylethyl)urea
CID 36507075
1-(1-hydroxybutan-2-yl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 110894423
2-cyclopentyl-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]acetamide
CID 134040291
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(3-phenylpropyl)urea
CID 36509052
1-heptan-2-yl-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 43062127
N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N',3-dimethyl-3-propylpiperidine-1-carboximidamide;hydroiodide
CID 109490441

Frequently Asked Questions

What is the IUPAC name of N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine-4-carboxamide?
The IUPAC name of N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine-4-carboxamide (CID 71859690) is N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine-4-carboxamide.
What is the SMILES notation for N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine-4-carboxamide?
The canonical SMILES for N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine-4-carboxamide is CC1(C)CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CCS1.
What is the InChIKey of N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine-4-carboxamide?
The InChIKey is BRVVXMRYQVFRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-16(2)11-20(7-8-23-16)15(22)19-10-13-3-4-14(18-9-13)21-6-5-17-12-21/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,19,22).
What are the key properties of N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine-4-carboxamide?
N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine-4-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine-4-carboxamide is sourced from PubChem (CID 71859690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).