2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide

C20H27N3O2S — CID 27124019

IUPAC2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
SMILESCCN1C[C@H](CN(C)CC(=O)N(C)Cc2ccsc2)Oc2ccccc21
InChIInChI=1S/C20H27N3O2S/c1-4-23-13-17(25-19-8-6-5-7-18(19)23)12-21(2)14-20(24)22(3)11-16-9-10-26-15-16/h5-10,15,17H,4,11-14H2,1-3H3/t17-/m0/s1
InChIKeyYTUYOACCGGBTBP-KRWDZBQOSA-N
MW373.52 g/mol
LogP2.93
Rot. Bonds7

About 2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide

2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide (PubChem CID 27124019) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
PubChem CID27124019
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
SMILESCCN1C[C@H](CN(C)CC(=O)N(C)Cc2ccsc2)Oc2ccccc21
InChIInChI=1S/C20H27N3O2S/c1-4-23-13-17(25-19-8-6-5-7-18(19)23)12-21(2)14-20(24)22(3)11-16-9-10-26-15-16/h5-10,15,17H,4,11-14H2,1-3H3/t17-/m0/s1
InChIKeyYTUYOACCGGBTBP-KRWDZBQOSA-N
XLogP2.93
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
The IUPAC name of 2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide (CID 27124019) is 2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
The canonical SMILES for 2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide is CCN1C[C@H](CN(C)CC(=O)N(C)Cc2ccsc2)Oc2ccccc21.
What is the InChIKey of 2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
The InChIKey is YTUYOACCGGBTBP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-4-23-13-17(25-19-8-6-5-7-18(19)23)12-21(2)14-20(24)22(3)11-16-9-10-26-15-16/h5-10,15,17H,4,11-14H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide has a molecular weight of 373.52 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide is sourced from PubChem (CID 27124019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).