N-[4-[1-[3-(4-bromophenyl)prop-2-enyl]piperidin-4-yl]-1,3-benzothiazol-5-yl]-2-chloropyridine-4-carboxamide

C27H24BrClN4OS — CID 76593189

IUPACN-[4-[1-[3-(4-bromophenyl)prop-2-enyl]piperidin-4-yl]-1,3-benzothiazol-5-yl]-2-chloropyridine-4-carboxamide
SMILESO=C(Nc1ccc2scnc2c1C1CCN(CC=Cc2ccc(Br)cc2)CC1)c1ccnc(Cl)c1
InChIInChI=1S/C27H24BrClN4OS/c28-21-5-3-18(4-6-21)2-1-13-33-14-10-19(11-15-33)25-22(7-8-23-26(25)31-17-35-23)32-27(34)20-9-12-30-24(29)16-20/h1-9,12,16-17,19H,10-11,13-15H2,(H,32,34)
InChIKeyVPISYEUEQPGBGN-UHFFFAOYSA-N
MW567.94 g/mol
LogP7.25
Rot. Bonds6

About N-[4-[1-[3-(4-bromophenyl)prop-2-enyl]piperidin-4-yl]-1,3-benzothiazol-5-yl]-2-chloropyridine-4-carboxamide

N-[4-[1-[3-(4-bromophenyl)prop-2-enyl]piperidin-4-yl]-1,3-benzothiazol-5-yl]-2-chloropyridine-4-carboxamide (PubChem CID 76593189) has the molecular formula C27H24BrClN4OS and a molecular weight of 567.94 g/mol. Its IUPAC name is N-[4-[1-[3-(4-bromophenyl)prop-2-enyl]piperidin-4-yl]-1,3-benzothiazol-5-yl]-2-chloropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[3-(4-bromophenyl)prop-2-enyl]piperidin-4-yl]-1,3-benzothiazol-5-yl]-2-chloropyridine-4-carboxamide
PubChem CID76593189
Molecular FormulaC27H24BrClN4OS
Molecular Weight567.94 g/mol
Exact Mass566.05
IUPAC NameN-[4-[1-[3-(4-bromophenyl)prop-2-enyl]piperidin-4-yl]-1,3-benzothiazol-5-yl]-2-chloropyridine-4-carboxamide
SMILESO=C(Nc1ccc2scnc2c1C1CCN(CC=Cc2ccc(Br)cc2)CC1)c1ccnc(Cl)c1
InChIInChI=1S/C27H24BrClN4OS/c28-21-5-3-18(4-6-21)2-1-13-33-14-10-19(11-15-33)25-22(7-8-23-26(25)31-17-35-23)32-27(34)20-9-12-30-24(29)16-20/h1-9,12,16-17,19H,10-11,13-15H2,(H,32,34)
InChIKeyVPISYEUEQPGBGN-UHFFFAOYSA-N
XLogP7.25
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.94
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[8-[1-[3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]quinolin-7-yl]pyridine-4-carboxamide
CID 76593183
N-[6-bromo-2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]-2-chloropyridine-4-carboxamide
CID 58201596
2-chloro-N-[2-[1-[3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-6-fluoro-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide
CID 123229624
2-chloro-N-[6-fluoro-2-[1-[(E)-3-(4-methylphenyl)prop-2-enyl]piperidin-4-yl]-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide
CID 89131992
2-chloro-N-[4,5-dichloro-2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]azetidin-3-yl]oxyphenyl]pyridine-4-carboxamide
CID 56640239
2-chloro-N-[4-fluoro-2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]phenyl]pyridine-4-carboxamide
CID 59511623
N-[3-(azetidin-3-yloxy)-6-chloropyridazin-4-yl]-2-chloropyridine-4-carboxamide;2-chloro-N-[6-chloro-3-[1-[3-(4-chlorophenyl)prop-2-enyl]azetidin-3-yl]oxypyridazin-4-yl]pyridine-4-carboxamide
CID 173009375
1-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-yl]-3-(2-chloro-4-pyridinyl)propan-1-one
CID 157054465
N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide
CID 123764774
2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylpiperidin-1-ium-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
CID 58201599
4-chloro-N-[4-chloro-2-[4-[3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]phenyl]benzamide
CID 66854855
[3-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]pyrrolidin-3-yl]-5-fluoro-2,3-dihydroindol-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 11785245

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[3-(4-bromophenyl)prop-2-enyl]piperidin-4-yl]-1,3-benzothiazol-5-yl]-2-chloropyridine-4-carboxamide?
The IUPAC name of N-[4-[1-[3-(4-bromophenyl)prop-2-enyl]piperidin-4-yl]-1,3-benzothiazol-5-yl]-2-chloropyridine-4-carboxamide (CID 76593189) is N-[4-[1-[3-(4-bromophenyl)prop-2-enyl]piperidin-4-yl]-1,3-benzothiazol-5-yl]-2-chloropyridine-4-carboxamide.
What is the SMILES notation for N-[4-[1-[3-(4-bromophenyl)prop-2-enyl]piperidin-4-yl]-1,3-benzothiazol-5-yl]-2-chloropyridine-4-carboxamide?
The canonical SMILES for N-[4-[1-[3-(4-bromophenyl)prop-2-enyl]piperidin-4-yl]-1,3-benzothiazol-5-yl]-2-chloropyridine-4-carboxamide is O=C(Nc1ccc2scnc2c1C1CCN(CC=Cc2ccc(Br)cc2)CC1)c1ccnc(Cl)c1.
What is the InChIKey of N-[4-[1-[3-(4-bromophenyl)prop-2-enyl]piperidin-4-yl]-1,3-benzothiazol-5-yl]-2-chloropyridine-4-carboxamide?
The InChIKey is VPISYEUEQPGBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrClN4OS/c28-21-5-3-18(4-6-21)2-1-13-33-14-10-19(11-15-33)25-22(7-8-23-26(25)31-17-35-23)32-27(34)20-9-12-30-24(29)16-20/h1-9,12,16-17,19H,10-11,13-15H2,(H,32,34).
What are the key properties of N-[4-[1-[3-(4-bromophenyl)prop-2-enyl]piperidin-4-yl]-1,3-benzothiazol-5-yl]-2-chloropyridine-4-carboxamide?
N-[4-[1-[3-(4-bromophenyl)prop-2-enyl]piperidin-4-yl]-1,3-benzothiazol-5-yl]-2-chloropyridine-4-carboxamide has a molecular weight of 567.94 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[3-(4-bromophenyl)prop-2-enyl]piperidin-4-yl]-1,3-benzothiazol-5-yl]-2-chloropyridine-4-carboxamide is sourced from PubChem (CID 76593189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).