N-[(1R)-1-(4-bromophenyl)ethyl]-4-methyl-2-(N-methylanilino)-1,3-thiazole-5-carboxamide

C20H20BrN3OS — CID 30141968

IUPACN-[(1R)-1-(4-bromophenyl)ethyl]-4-methyl-2-(N-methylanilino)-1,3-thiazole-5-carboxamide
SMILESCc1nc(N(C)c2ccccc2)sc1C(=O)N[C@H](C)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrN3OS/c1-13(15-9-11-16(21)12-10-15)22-19(25)18-14(2)23-20(26-18)24(3)17-7-5-4-6-8-17/h4-13H,1-3H3,(H,22,25)/t13-/m1/s1
InChIKeyXFNCSYPYCIHVHK-CYBMUJFWSA-N
MW430.37 g/mol
LogP5.47
Rot. Bonds5

About N-[(1R)-1-(4-bromophenyl)ethyl]-4-methyl-2-(N-methylanilino)-1,3-thiazole-5-carboxamide

N-[(1R)-1-(4-bromophenyl)ethyl]-4-methyl-2-(N-methylanilino)-1,3-thiazole-5-carboxamide (PubChem CID 30141968) has the molecular formula C20H20BrN3OS and a molecular weight of 430.37 g/mol. Its IUPAC name is N-[(1R)-1-(4-bromophenyl)ethyl]-4-methyl-2-(N-methylanilino)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-bromophenyl)ethyl]-4-methyl-2-(N-methylanilino)-1,3-thiazole-5-carboxamide
PubChem CID30141968
Molecular FormulaC20H20BrN3OS
Molecular Weight430.37 g/mol
Exact Mass429.05
IUPAC NameN-[(1R)-1-(4-bromophenyl)ethyl]-4-methyl-2-(N-methylanilino)-1,3-thiazole-5-carboxamide
SMILESCc1nc(N(C)c2ccccc2)sc1C(=O)N[C@H](C)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrN3OS/c1-13(15-9-11-16(21)12-10-15)22-19(25)18-14(2)23-20(26-18)24(3)17-7-5-4-6-8-17/h4-13H,1-3H3,(H,22,25)/t13-/m1/s1
InChIKeyXFNCSYPYCIHVHK-CYBMUJFWSA-N
XLogP5.47
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.37
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-4-methyl-2-(N-methylanilino)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-4-methyl-2-(N-methylanilino)-1,3-thiazole-5-carboxamide (CID 30141968) is N-[(1R)-1-(4-bromophenyl)ethyl]-4-methyl-2-(N-methylanilino)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-bromophenyl)ethyl]-4-methyl-2-(N-methylanilino)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-bromophenyl)ethyl]-4-methyl-2-(N-methylanilino)-1,3-thiazole-5-carboxamide is Cc1nc(N(C)c2ccccc2)sc1C(=O)N[C@H](C)c1ccc(Br)cc1.
What is the InChIKey of N-[(1R)-1-(4-bromophenyl)ethyl]-4-methyl-2-(N-methylanilino)-1,3-thiazole-5-carboxamide?
The InChIKey is XFNCSYPYCIHVHK-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20BrN3OS/c1-13(15-9-11-16(21)12-10-15)22-19(25)18-14(2)23-20(26-18)24(3)17-7-5-4-6-8-17/h4-13H,1-3H3,(H,22,25)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(4-bromophenyl)ethyl]-4-methyl-2-(N-methylanilino)-1,3-thiazole-5-carboxamide?
N-[(1R)-1-(4-bromophenyl)ethyl]-4-methyl-2-(N-methylanilino)-1,3-thiazole-5-carboxamide has a molecular weight of 430.37 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-bromophenyl)ethyl]-4-methyl-2-(N-methylanilino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 30141968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).