2-(4-bromophenyl)sulfanyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide

C23H19BrN4OS — CID 37423254

IUPAC2-(4-bromophenyl)sulfanyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(Cn2ccnc2)cc1)c1cccnc1Sc1ccc(Br)cc1
InChIInChI=1S/C23H19BrN4OS/c24-19-7-9-20(10-8-19)30-23-21(2-1-11-26-23)22(29)27-14-17-3-5-18(6-4-17)15-28-13-12-25-16-28/h1-13,16H,14-15H2,(H,27,29)
InChIKeyNCAHBWXMZCPXQF-UHFFFAOYSA-N
MW479.40 g/mol
LogP5.17
Rot. Bonds7

About 2-(4-bromophenyl)sulfanyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide

2-(4-bromophenyl)sulfanyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 37423254) has the molecular formula C23H19BrN4OS and a molecular weight of 479.40 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
PubChem CID37423254
Molecular FormulaC23H19BrN4OS
Molecular Weight479.40 g/mol
Exact Mass478.05
IUPAC Name2-(4-bromophenyl)sulfanyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(Cn2ccnc2)cc1)c1cccnc1Sc1ccc(Br)cc1
InChIInChI=1S/C23H19BrN4OS/c24-19-7-9-20(10-8-19)30-23-21(2-1-11-26-23)22(29)27-14-17-3-5-18(6-4-17)15-28-13-12-25-16-28/h1-13,16H,14-15H2,(H,27,29)
InChIKeyNCAHBWXMZCPXQF-UHFFFAOYSA-N
XLogP5.17
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.40
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromophenyl)sulfanyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide
CID 55720549
2-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)pyridine-3-carboxamide
CID 78854403
2-(4-chlorobenzoyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 37423336
2-(4-bromophenyl)sulfanyl-N-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]pyridine-3-carboxamide
CID 55932705
2-(4-bromophenyl)sulfanyl-N-[2-(4-methylpyrazol-1-yl)ethyl]pyridine-3-carboxamide
CID 86968197
propan-2-yl 2-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]acetate
CID 56550977
N-[(4-bromophenyl)methyl]-2-methylpyridine-3-carboxamide
CID 78950948
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 43019372
2,4-difluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 35858985
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 55636536
N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 55662586
2-phenylsulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyridine-3-carboxamide
CID 18153772

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide (CID 37423254) is 2-(4-bromophenyl)sulfanyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide is O=C(NCc1ccc(Cn2ccnc2)cc1)c1cccnc1Sc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is NCAHBWXMZCPXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4OS/c24-19-7-9-20(10-8-19)30-23-21(2-1-11-26-23)22(29)27-14-17-3-5-18(6-4-17)15-28-13-12-25-16-28/h1-13,16H,14-15H2,(H,27,29).
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide?
2-(4-bromophenyl)sulfanyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 479.40 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 37423254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).