2-[(1S)-1-acetamido-2-methylpropyl]-N-(1-benzothiophen-5-ylmethyl)-1,3-oxazole-4-carboxamide

C19H21N3O3S — CID 171913662

IUPAC2-[(1S)-1-acetamido-2-methylpropyl]-N-(1-benzothiophen-5-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCC(=O)N[C@H](c1nc(C(=O)NCc2ccc3sccc3c2)co1)C(C)C
InChIInChI=1S/C19H21N3O3S/c1-11(2)17(21-12(3)23)19-22-15(10-25-19)18(24)20-9-13-4-5-16-14(8-13)6-7-26-16/h4-8,10-11,17H,9H2,1-3H3,(H,20,24)(H,21,23)/t17-/m0/s1
InChIKeyXFFLTKDUHJKVHD-KRWDZBQOSA-N
MW371.46 g/mol
LogP3.65
Rot. Bonds6

About 2-[(1S)-1-acetamido-2-methylpropyl]-N-(1-benzothiophen-5-ylmethyl)-1,3-oxazole-4-carboxamide

2-[(1S)-1-acetamido-2-methylpropyl]-N-(1-benzothiophen-5-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 171913662) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[(1S)-1-acetamido-2-methylpropyl]-N-(1-benzothiophen-5-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-acetamido-2-methylpropyl]-N-(1-benzothiophen-5-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID171913662
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name2-[(1S)-1-acetamido-2-methylpropyl]-N-(1-benzothiophen-5-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCC(=O)N[C@H](c1nc(C(=O)NCc2ccc3sccc3c2)co1)C(C)C
InChIInChI=1S/C19H21N3O3S/c1-11(2)17(21-12(3)23)19-22-15(10-25-19)18(24)20-9-13-4-5-16-14(8-13)6-7-26-16/h4-8,10-11,17H,9H2,1-3H3,(H,20,24)(H,21,23)/t17-/m0/s1
InChIKeyXFFLTKDUHJKVHD-KRWDZBQOSA-N
XLogP3.65
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1S)-1-acetamido-2-methylpropyl]-N-(1-benzothiophen-5-ylmethyl)-1,3-oxazole-4-carboxamide with MolForge

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Related Compounds

2-(1-amino-2-methylpropyl)-N-[(4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 3788399
2-(1-aminopropyl)-N-[(3,4-dichlorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 3832403
2-(1-amino-2-methylbutyl)-N-[(3,4-dichlorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 5100414
N-(1-benzothiophen-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 131922995
2-(1-amino-2-hydroxyethyl)-N-[(3,4-dichlorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 3833724
methyl (2S)-2-acetamido-3-(1-benzothiophen-5-yl)propanoate
CID 139813685
2-(1-aminoethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 3801520
(4S)-4-(1-benzothiophen-5-ylmethylamino)-2-methylpentan-2-ol
CID 95124233
N-[(3,4-dichlorophenyl)methyl]-2-(2-methylbutyl)-1,3-oxazole-4-carboxamide
CID 153366538
2-(1-aminopentyl)-N-[(4-aminophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 3796337
N-(1-benzothiophen-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide
CID 74762753
2-(1-amino-2-methylbutyl)-N-[(3-chlorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 3868304

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-acetamido-2-methylpropyl]-N-(1-benzothiophen-5-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[(1S)-1-acetamido-2-methylpropyl]-N-(1-benzothiophen-5-ylmethyl)-1,3-oxazole-4-carboxamide (CID 171913662) is 2-[(1S)-1-acetamido-2-methylpropyl]-N-(1-benzothiophen-5-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[(1S)-1-acetamido-2-methylpropyl]-N-(1-benzothiophen-5-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[(1S)-1-acetamido-2-methylpropyl]-N-(1-benzothiophen-5-ylmethyl)-1,3-oxazole-4-carboxamide is CC(=O)N[C@H](c1nc(C(=O)NCc2ccc3sccc3c2)co1)C(C)C.
What is the InChIKey of 2-[(1S)-1-acetamido-2-methylpropyl]-N-(1-benzothiophen-5-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is XFFLTKDUHJKVHD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-11(2)17(21-12(3)23)19-22-15(10-25-19)18(24)20-9-13-4-5-16-14(8-13)6-7-26-16/h4-8,10-11,17H,9H2,1-3H3,(H,20,24)(H,21,23)/t17-/m0/s1.
What are the key properties of 2-[(1S)-1-acetamido-2-methylpropyl]-N-(1-benzothiophen-5-ylmethyl)-1,3-oxazole-4-carboxamide?
2-[(1S)-1-acetamido-2-methylpropyl]-N-(1-benzothiophen-5-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 371.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-acetamido-2-methylpropyl]-N-(1-benzothiophen-5-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 171913662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).