(2R)-2-acetamido-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide

C17H19Cl2N3O2S — CID 25497837

IUPAC(2R)-2-acetamido-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide
SMILESCC(=O)N[C@@H](C(=O)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1)C(C)C
InChIInChI=1S/C17H19Cl2N3O2S/c1-9(2)15(21-10(3)23)16(24)22-17-20-8-12(25-17)6-11-4-5-13(18)14(19)7-11/h4-5,7-9,15H,6H2,1-3H3,(H,21,23)(H,20,22,24)/t15-/m1/s1
InChIKeyIVBXMUJQJHRSDY-OAHLLOKOSA-N
MW400.33 g/mol
LogP4.14
Rot. Bonds6

About (2R)-2-acetamido-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide

(2R)-2-acetamido-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide (PubChem CID 25497837) has the molecular formula C17H19Cl2N3O2S and a molecular weight of 400.33 g/mol. Its IUPAC name is (2R)-2-acetamido-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide
PubChem CID25497837
Molecular FormulaC17H19Cl2N3O2S
Molecular Weight400.33 g/mol
Exact Mass399.06
IUPAC Name(2R)-2-acetamido-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide
SMILESCC(=O)N[C@@H](C(=O)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1)C(C)C
InChIInChI=1S/C17H19Cl2N3O2S/c1-9(2)15(21-10(3)23)16(24)22-17-20-8-12(25-17)6-11-4-5-13(18)14(19)7-11/h4-5,7-9,15H,6H2,1-3H3,(H,21,23)(H,20,22,24)/t15-/m1/s1
InChIKeyIVBXMUJQJHRSDY-OAHLLOKOSA-N
XLogP4.14
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-methyl-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 45479114
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 6488306
2-acetamido-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 43045656
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 78894921
4-tert-butyl-N-[1-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 42918792
(E)-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 18827705
2-acetamido-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 24647201
2-chloro-N-[1-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55384705
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 23792381
N-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide
CID 112767234
N-[5-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 6488302
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 18827701

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide?
The IUPAC name of (2R)-2-acetamido-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide (CID 25497837) is (2R)-2-acetamido-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2R)-2-acetamido-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide?
The canonical SMILES for (2R)-2-acetamido-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide is CC(=O)N[C@@H](C(=O)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1)C(C)C.
What is the InChIKey of (2R)-2-acetamido-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide?
The InChIKey is IVBXMUJQJHRSDY-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19Cl2N3O2S/c1-9(2)15(21-10(3)23)16(24)22-17-20-8-12(25-17)6-11-4-5-13(18)14(19)7-11/h4-5,7-9,15H,6H2,1-3H3,(H,21,23)(H,20,22,24)/t15-/m1/s1.
What are the key properties of (2R)-2-acetamido-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide?
(2R)-2-acetamido-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide has a molecular weight of 400.33 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide is sourced from PubChem (CID 25497837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).