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

C20H21N3O2S2 — CID 8940560

IUPAC(3R)-3-acetamido-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-3-phenylpropanamide
SMILESCC(=O)N[C@H](CC(=O)NCc1ccc(-c2csc(C)n2)s1)c1ccccc1
InChIInChI=1S/C20H21N3O2S2/c1-13(24)22-17(15-6-4-3-5-7-15)10-20(25)21-11-16-8-9-19(27-16)18-12-26-14(2)23-18/h3-9,12,17H,10-11H2,1-2H3,(H,21,25)(H,22,24)/t17-/m1/s1
InChIKeyQLEYALLBXRGEHI-QGZVFWFLSA-N
MW399.54 g/mol
LogP4.06
Rot. Bonds7

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

(3R)-3-acetamido-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-3-phenylpropanamide (PubChem CID 8940560) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (3R)-3-acetamido-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(3R)-3-acetamido-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-3-phenylpropanamide
PubChem CID8940560
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name(3R)-3-acetamido-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-3-phenylpropanamide
SMILESCC(=O)N[C@H](CC(=O)NCc1ccc(-c2csc(C)n2)s1)c1ccccc1
InChIInChI=1S/C20H21N3O2S2/c1-13(24)22-17(15-6-4-3-5-7-15)10-20(25)21-11-16-8-9-19(27-16)18-12-26-14(2)23-18/h3-9,12,17H,10-11H2,1-2H3,(H,21,25)(H,22,24)/t17-/m1/s1
InChIKeyQLEYALLBXRGEHI-QGZVFWFLSA-N
XLogP4.06
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetamido-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-3-phenylpropanamide
CID 55434101
N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 8940367
4-methyl-N-[2-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methylamino]-2-oxoethyl]benzamide
CID 24550813
4-(4-ethoxyphenoxy)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]butanamide
CID 8940627
2-[(2-chlorophenyl)methylsulfanyl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]acetamide
CID 8941071
N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 8941478
3-acetamido-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-phenylpropanamide
CID 75462228
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3-diphenylpropanamide
CID 110717408
3-methyl-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]benzamide
CID 17488570
2-[(1S)-cyclopent-2-en-1-yl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]acetamide
CID 8941337
2-[(1R)-cyclopent-2-en-1-yl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]acetamide
CID 8941345
(2R)-N-(2,5-dimethylphenyl)-2-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methylamino]-2-phenylacetamide
CID 41436019

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-3-phenylpropanamide?
The IUPAC name of (3R)-3-acetamido-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-3-phenylpropanamide (CID 8940560) is (3R)-3-acetamido-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-3-phenylpropanamide.
What is the SMILES notation for (3R)-3-acetamido-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-3-phenylpropanamide?
The canonical SMILES for (3R)-3-acetamido-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-3-phenylpropanamide is CC(=O)N[C@H](CC(=O)NCc1ccc(-c2csc(C)n2)s1)c1ccccc1.
What is the InChIKey of (3R)-3-acetamido-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-3-phenylpropanamide?
The InChIKey is QLEYALLBXRGEHI-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-13(24)22-17(15-6-4-3-5-7-15)10-20(25)21-11-16-8-9-19(27-16)18-12-26-14(2)23-18/h3-9,12,17H,10-11H2,1-2H3,(H,21,25)(H,22,24)/t17-/m1/s1.
What are the key properties of (3R)-3-acetamido-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-3-phenylpropanamide?
(3R)-3-acetamido-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-3-phenylpropanamide has a molecular weight of 399.54 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetamido-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-3-phenylpropanamide is sourced from PubChem (CID 8940560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).