N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-bromoadamantane-1-carboxamide

C22H23BrFN3O2S — CID 55461350

IUPACN-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-bromoadamantane-1-carboxamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)C34CC5CC(CC(Br)(C5)C3)C4)n2)c(F)c1
InChIInChI=1S/C22H23BrFN3O2S/c1-12(28)25-15-2-3-16(17(24)5-15)18-10-30-20(26-18)27-19(29)21-6-13-4-14(7-21)9-22(23,8-13)11-21/h2-3,5,10,13-14H,4,6-9,11H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyQHWDTBIABDLJQQ-UHFFFAOYSA-N
MW492.41 g/mol
LogP5.58
Rot. Bonds4

About N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-bromoadamantane-1-carboxamide

N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-bromoadamantane-1-carboxamide (PubChem CID 55461350) has the molecular formula C22H23BrFN3O2S and a molecular weight of 492.41 g/mol. Its IUPAC name is N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-bromoadamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-bromoadamantane-1-carboxamide
PubChem CID55461350
Molecular FormulaC22H23BrFN3O2S
Molecular Weight492.41 g/mol
Exact Mass491.07
IUPAC NameN-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-bromoadamantane-1-carboxamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)C34CC5CC(CC(Br)(C5)C3)C4)n2)c(F)c1
InChIInChI=1S/C22H23BrFN3O2S/c1-12(28)25-15-2-3-16(17(24)5-15)18-10-30-20(26-18)27-19(29)21-6-13-4-14(7-21)9-22(23,8-13)11-21/h2-3,5,10,13-14H,4,6-9,11H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyQHWDTBIABDLJQQ-UHFFFAOYSA-N
XLogP5.58
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.41
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 5065233
trans-(1R,2R)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 40856431
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1-aminocyclohexane-1-carboxamide
CID 119275665
(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide
CID 7778661
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 17404298
(5R,7R)-3-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 98277662
N-[3-fluoro-4-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 9356323
(3S)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 26207190
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]morpholine-3-carboxamide;hydrochloride
CID 119697771
(5S,7S)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide
CID 98070297
(5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide
CID 7330846
N-[2-[[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]cyclopentanecarboxamide
CID 55649957

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-bromoadamantane-1-carboxamide?
The IUPAC name of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-bromoadamantane-1-carboxamide (CID 55461350) is N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-bromoadamantane-1-carboxamide.
What is the SMILES notation for N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-bromoadamantane-1-carboxamide?
The canonical SMILES for N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-bromoadamantane-1-carboxamide is CC(=O)Nc1ccc(-c2csc(NC(=O)C34CC5CC(CC(Br)(C5)C3)C4)n2)c(F)c1.
What is the InChIKey of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-bromoadamantane-1-carboxamide?
The InChIKey is QHWDTBIABDLJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN3O2S/c1-12(28)25-15-2-3-16(17(24)5-15)18-10-30-20(26-18)27-19(29)21-6-13-4-14(7-21)9-22(23,8-13)11-21/h2-3,5,10,13-14H,4,6-9,11H2,1H3,(H,25,28)(H,26,27,29).
What are the key properties of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-bromoadamantane-1-carboxamide?
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-bromoadamantane-1-carboxamide has a molecular weight of 492.41 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-bromoadamantane-1-carboxamide is sourced from PubChem (CID 55461350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).