N-[2-(2-bicyclo[2.2.1]heptanyl)-4-bromophenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide

C19H19BrF2N2OS — CID 58671524

IUPACN-[2-(2-bicyclo[2.2.1]heptanyl)-4-bromophenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(F)F)c(C(=O)Nc2ccc(Br)cc2C2CC3CCC2C3)s1
InChIInChI=1S/C19H19BrF2N2OS/c1-9-23-16(18(21)22)17(26-9)19(25)24-15-5-4-12(20)8-14(15)13-7-10-2-3-11(13)6-10/h4-5,8,10-11,13,18H,2-3,6-7H2,1H3,(H,24,25)
InChIKeyUEMJJSMTXGDUMP-UHFFFAOYSA-N
MW441.34 g/mol
LogP6.31
Rot. Bonds4

About N-[2-(2-bicyclo[2.2.1]heptanyl)-4-bromophenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide

N-[2-(2-bicyclo[2.2.1]heptanyl)-4-bromophenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 58671524) has the molecular formula C19H19BrF2N2OS and a molecular weight of 441.34 g/mol. Its IUPAC name is N-[2-(2-bicyclo[2.2.1]heptanyl)-4-bromophenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-bicyclo[2.2.1]heptanyl)-4-bromophenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID58671524
Molecular FormulaC19H19BrF2N2OS
Molecular Weight441.34 g/mol
Exact Mass440.04
IUPAC NameN-[2-(2-bicyclo[2.2.1]heptanyl)-4-bromophenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(F)F)c(C(=O)Nc2ccc(Br)cc2C2CC3CCC2C3)s1
InChIInChI=1S/C19H19BrF2N2OS/c1-9-23-16(18(21)22)17(26-9)19(25)24-15-5-4-12(20)8-14(15)13-7-10-2-3-11(13)6-10/h4-5,8,10-11,13,18H,2-3,6-7H2,1H3,(H,24,25)
InChIKeyUEMJJSMTXGDUMP-UHFFFAOYSA-N
XLogP6.31
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.34
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-acetyl-N-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide;acetyl chloride;2-(2-bicyclo[2.2.1]heptanyl)aniline;N-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide;4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carbonyl chloride;methane
CID 160693844
N-[2-(4-chloro-2-methylphenyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 59734714
N-(2-bromo-6-phenylphenyl)-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 142763515
(1R,2R,4R)-N-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 6974886
N-[2-[4-[(Z)-cyclopropylmethoxyiminomethyl]phenyl]phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 59339498
4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 68738197
N-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carbothioamide
CID 19754686
3-amino-N-[2-[4-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 158352988
1-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2-methylphenyl)-N-methylmethanamine
CID 114246647
(1S,2R,4S)-N-(5-bromo-2-iodophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 98753327
N-(4-bromo-2-cyclopropylphenyl)acetamide
CID 70079841
2-(3-chloro-4-fluorophenyl)aniline;N-[2-(3-chloro-4-fluorophenyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide;chloromethane;4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carbonyl chloride
CID 158216504

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bicyclo[2.2.1]heptanyl)-4-bromophenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(2-bicyclo[2.2.1]heptanyl)-4-bromophenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide (CID 58671524) is N-[2-(2-bicyclo[2.2.1]heptanyl)-4-bromophenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(2-bicyclo[2.2.1]heptanyl)-4-bromophenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(2-bicyclo[2.2.1]heptanyl)-4-bromophenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide is Cc1nc(C(F)F)c(C(=O)Nc2ccc(Br)cc2C2CC3CCC2C3)s1.
What is the InChIKey of N-[2-(2-bicyclo[2.2.1]heptanyl)-4-bromophenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is UEMJJSMTXGDUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF2N2OS/c1-9-23-16(18(21)22)17(26-9)19(25)24-15-5-4-12(20)8-14(15)13-7-10-2-3-11(13)6-10/h4-5,8,10-11,13,18H,2-3,6-7H2,1H3,(H,24,25).
What are the key properties of N-[2-(2-bicyclo[2.2.1]heptanyl)-4-bromophenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide?
N-[2-(2-bicyclo[2.2.1]heptanyl)-4-bromophenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 441.34 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bicyclo[2.2.1]heptanyl)-4-bromophenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 58671524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).