(5S)-5-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C14H16N2O2S — CID 40660417

IUPAC(5S)-5-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESC[C@H]1CCc2onc(C(=O)NCc3cccs3)c2C1
InChIInChI=1S/C14H16N2O2S/c1-9-4-5-12-11(7-9)13(16-18-12)14(17)15-8-10-3-2-6-19-10/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,17)/t9-/m0/s1
InChIKeyCMVXDVMOMZSZMK-VIFPVBQESA-N
MW276.36 g/mol
LogP2.79
Rot. Bonds3

About (5S)-5-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

(5S)-5-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 40660417) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is (5S)-5-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-5-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID40660417
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name(5S)-5-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESC[C@H]1CCc2onc(C(=O)NCc3cccs3)c2C1
InChIInChI=1S/C14H16N2O2S/c1-9-4-5-12-11(7-9)13(16-18-12)14(17)15-8-10-3-2-6-19-10/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,17)/t9-/m0/s1
InChIKeyCMVXDVMOMZSZMK-VIFPVBQESA-N
XLogP2.79
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19333035
N-(furan-2-ylmethyl)-6-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 24947639
5-methyl-N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254466
N-[4-(diethylamino)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19581940
(5S)-N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 28718649
5-N-(3-cyanophenyl)-3-N-(thiophen-2-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxamide
CID 11951881
N-(2-hydroxy-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 22427619
5-methyl-N-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254425
(5R)-5-methyl-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 29056675
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
(5R)-5-methyl-N-[1-methyl-5-(propylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 51388341
(5S)-5-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 51391918

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of (5S)-5-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 40660417) is (5S)-5-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for (5S)-5-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for (5S)-5-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is C[C@H]1CCc2onc(C(=O)NCc3cccs3)c2C1.
What is the InChIKey of (5S)-5-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is CMVXDVMOMZSZMK-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-4-5-12-11(7-9)13(16-18-12)14(17)15-8-10-3-2-6-19-10/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,17)/t9-/m0/s1.
What are the key properties of (5S)-5-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
(5S)-5-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 276.36 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 40660417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).