N-[4-(5-bromo-4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]thiophene-2-carboxamide

C18H17BrN2O2S — CID 100652972

IUPACN-[4-(5-bromo-4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]thiophene-2-carboxamide
SMILESCC1=C(Br)CN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1
InChIInChI=1S/C18H17BrN2O2S/c1-12-8-9-21(11-15(12)19)18(23)13-4-6-14(7-5-13)20-17(22)16-3-2-10-24-16/h2-7,10H,8-9,11H2,1H3,(H,20,22)
InChIKeyKXBBUJMSHVPJEF-UHFFFAOYSA-N
MW405.32 g/mol
LogP4.52
Rot. Bonds3

About N-[4-(5-bromo-4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]thiophene-2-carboxamide

N-[4-(5-bromo-4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]thiophene-2-carboxamide (PubChem CID 100652972) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is N-[4-(5-bromo-4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(5-bromo-4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]thiophene-2-carboxamide
PubChem CID100652972
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC NameN-[4-(5-bromo-4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]thiophene-2-carboxamide
SMILESCC1=C(Br)CN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1
InChIInChI=1S/C18H17BrN2O2S/c1-12-8-9-21(11-15(12)19)18(23)13-4-6-14(7-5-13)20-17(22)16-3-2-10-24-16/h2-7,10H,8-9,11H2,1H3,(H,20,22)
InChIKeyKXBBUJMSHVPJEF-UHFFFAOYSA-N
XLogP4.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)phenyl]thiophene-2-carboxamide
CID 42470301
N-[4-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 761867
N-[4-(morpholine-4-carbonyl)phenyl]thiophene-2-carboxamide
CID 653867
N-[4-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 78801385
N-[4-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 9181732
N-(4-acetylphenyl)thiophene-2-carboxamide
CID 573780
ethyl (3S)-3-phenyl-3-[1-[4-(thiophene-2-carbonylamino)benzoyl]piperidin-4-yl]propanoate
CID 51957765
N-[4-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 9205772
N-[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-carboxamide
CID 1117998
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)thiophene-2-carboxamide
CID 27557595
N-[4-(piperidin-1-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 9272074
N-[4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 31718704

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-bromo-4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(5-bromo-4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]thiophene-2-carboxamide (CID 100652972) is N-[4-(5-bromo-4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(5-bromo-4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(5-bromo-4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]thiophene-2-carboxamide is CC1=C(Br)CN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1.
What is the InChIKey of N-[4-(5-bromo-4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]thiophene-2-carboxamide?
The InChIKey is KXBBUJMSHVPJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2S/c1-12-8-9-21(11-15(12)19)18(23)13-4-6-14(7-5-13)20-17(22)16-3-2-10-24-16/h2-7,10H,8-9,11H2,1H3,(H,20,22).
What are the key properties of N-[4-(5-bromo-4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]thiophene-2-carboxamide?
N-[4-(5-bromo-4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]thiophene-2-carboxamide has a molecular weight of 405.32 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-bromo-4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 100652972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).