3-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

C18H21ClFN3O2S — CID 119690541

IUPAC3-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCOc1ccc(-c2csc(NC(=O)C3C4CCC(C4)C3N)n2)cc1F.Cl
InChIInChI=1S/C18H20FN3O2S.ClH/c1-24-14-5-4-9(7-12(14)19)13-8-25-18(21-13)22-17(23)15-10-2-3-11(6-10)16(15)20;/h4-5,7-8,10-11,15-16H,2-3,6,20H2,1H3,(H,21,22,23);1H
InChIKeyXBARKBYKYGCKFK-UHFFFAOYSA-N
MW397.90 g/mol
LogP3.69
Rot. Bonds4

About 3-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

3-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (PubChem CID 119690541) has the molecular formula C18H21ClFN3O2S and a molecular weight of 397.90 g/mol. Its IUPAC name is 3-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
PubChem CID119690541
Molecular FormulaC18H21ClFN3O2S
Molecular Weight397.90 g/mol
Exact Mass397.10
IUPAC Name3-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCOc1ccc(-c2csc(NC(=O)C3C4CCC(C4)C3N)n2)cc1F.Cl
InChIInChI=1S/C18H20FN3O2S.ClH/c1-24-14-5-4-9(7-12(14)19)13-8-25-18(21-13)22-17(23)15-10-2-3-11(6-10)16(15)20;/h4-5,7-8,10-11,15-16H,2-3,6,20H2,1H3,(H,21,22,23);1H
InChIKeyXBARKBYKYGCKFK-UHFFFAOYSA-N
XLogP3.69
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119690539
methyl 4-[2-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119702158
1-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119271809
(2S)-2-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 119271820
3-amino-N-(4-methyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119673379
N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide
CID 54860548
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)benzamide
CID 16561580
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 46668396
(3S)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 27993272
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 7742220
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 55414535
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 27993274

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The IUPAC name of 3-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (CID 119690541) is 3-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is COc1ccc(-c2csc(NC(=O)C3C4CCC(C4)C3N)n2)cc1F.Cl.
What is the InChIKey of 3-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The InChIKey is XBARKBYKYGCKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2S.ClH/c1-24-14-5-4-9(7-12(14)19)13-8-25-18(21-13)22-17(23)15-10-2-3-11(6-10)16(15)20;/h4-5,7-8,10-11,15-16H,2-3,6,20H2,1H3,(H,21,22,23);1H.
What are the key properties of 3-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
3-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride has a molecular weight of 397.90 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is sourced from PubChem (CID 119690541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).