N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide

C19H19BrN2OS2 — CID 55742590

IUPACN-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
SMILESCc1ccc(-c2nc(C)sc2CC(=O)N(C)Cc2cc(Br)cs2)cc1
InChIInChI=1S/C19H19BrN2OS2/c1-12-4-6-14(7-5-12)19-17(25-13(2)21-19)9-18(23)22(3)10-16-8-15(20)11-24-16/h4-8,11H,9-10H2,1-3H3
InChIKeyXNJNFMCBXFDZJW-UHFFFAOYSA-N
MW435.41 g/mol
LogP5.45
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide

N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide (PubChem CID 55742590) has the molecular formula C19H19BrN2OS2 and a molecular weight of 435.41 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
PubChem CID55742590
Molecular FormulaC19H19BrN2OS2
Molecular Weight435.41 g/mol
Exact Mass434.01
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
SMILESCc1ccc(-c2nc(C)sc2CC(=O)N(C)Cc2cc(Br)cs2)cc1
InChIInChI=1S/C19H19BrN2OS2/c1-12-4-6-14(7-5-12)19-17(25-13(2)21-19)9-18(23)22(3)10-16-8-15(20)11-24-16/h4-8,11H,9-10H2,1-3H3
InChIKeyXNJNFMCBXFDZJW-UHFFFAOYSA-N
XLogP5.45
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.41
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide (CID 55742590) is N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide is Cc1ccc(-c2nc(C)sc2CC(=O)N(C)Cc2cc(Br)cs2)cc1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?
The InChIKey is XNJNFMCBXFDZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2OS2/c1-12-4-6-14(7-5-12)19-17(25-13(2)21-19)9-18(23)22(3)10-16-8-15(20)11-24-16/h4-8,11H,9-10H2,1-3H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide has a molecular weight of 435.41 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 55742590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).