N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-methylacetamide

C20H21F2N3OS — CID 51955974

IUPACN-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-methylacetamide
SMILESCc1ccc(C)n1-c1nc(CC(=O)N(C)[C@H](C)c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C20H21F2N3OS/c1-12-5-6-13(2)25(12)20-23-16(11-27-20)10-19(26)24(4)14(3)15-7-8-17(21)18(22)9-15/h5-9,11,14H,10H2,1-4H3/t14-/m1/s1
InChIKeyQVFMHXRHKSJMRC-CQSZACIVSA-N
MW389.47 g/mol
LogP4.59
Rot. Bonds5

About N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-methylacetamide

N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-methylacetamide (PubChem CID 51955974) has the molecular formula C20H21F2N3OS and a molecular weight of 389.47 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-methylacetamide
PubChem CID51955974
Molecular FormulaC20H21F2N3OS
Molecular Weight389.47 g/mol
Exact Mass389.14
IUPAC NameN-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-methylacetamide
SMILESCc1ccc(C)n1-c1nc(CC(=O)N(C)[C@H](C)c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C20H21F2N3OS/c1-12-5-6-13(2)25(12)20-23-16(11-27-20)10-19(26)24(4)14(3)15-7-8-17(21)18(22)9-15/h5-9,11,14H,10H2,1-4H3/t14-/m1/s1
InChIKeyQVFMHXRHKSJMRC-CQSZACIVSA-N
XLogP4.59
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-methylacetamide?
The IUPAC name of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-methylacetamide (CID 51955974) is N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-methylacetamide?
The canonical SMILES for N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-methylacetamide is Cc1ccc(C)n1-c1nc(CC(=O)N(C)[C@H](C)c2ccc(F)c(F)c2)cs1.
What is the InChIKey of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-methylacetamide?
The InChIKey is QVFMHXRHKSJMRC-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21F2N3OS/c1-12-5-6-13(2)25(12)20-23-16(11-27-20)10-19(26)24(4)14(3)15-7-8-17(21)18(22)9-15/h5-9,11,14H,10H2,1-4H3/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-methylacetamide?
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-methylacetamide has a molecular weight of 389.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-methylacetamide is sourced from PubChem (CID 51955974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).