(2R)-4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H23N5O3S — CID 41089491

IUPAC(2R)-4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)CSc2nnc(C)n2Cc2ccccc2)c2ccccc2O1
InChIInChI=1S/C22H23N5O3S/c1-15-24-25-22(26(15)12-16-8-4-3-5-9-16)31-14-20(28)27-13-19(21(29)23-2)30-18-11-7-6-10-17(18)27/h3-11,19H,12-14H2,1-2H3,(H,23,29)/t19-/m1/s1
InChIKeyCOYROAUMTDVZPB-LJQANCHMSA-N
MW437.53 g/mol
LogP2.27
Rot. Bonds6

About (2R)-4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 41089491) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is (2R)-4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID41089491
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name(2R)-4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)CSc2nnc(C)n2Cc2ccccc2)c2ccccc2O1
InChIInChI=1S/C22H23N5O3S/c1-15-24-25-22(26(15)12-16-8-4-3-5-9-16)31-14-20(28)27-13-19(21(29)23-2)30-18-11-7-6-10-17(18)27/h3-11,19H,12-14H2,1-2H3,(H,23,29)/t19-/m1/s1
InChIKeyCOYROAUMTDVZPB-LJQANCHMSA-N
XLogP2.27
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17402187
2-[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylbenzoic acid
CID 25486754
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
(2S)-4-[2-(2-chlorophenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945799
(2S)-N-methyl-4-[3-(4-propan-2-ylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51958458
1-(azepan-1-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764585
ethyl 4-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanoate
CID 8946352
(2R)-4-(2-cyclopentylacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945354
(2R)-N-methyl-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946283
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764212
(2S)-N-methyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946258
(2S)-4-[2-(2,6-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946128

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 41089491) is (2R)-4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@H]1CN(C(=O)CSc2nnc(C)n2Cc2ccccc2)c2ccccc2O1.
What is the InChIKey of (2R)-4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is COYROAUMTDVZPB-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-15-24-25-22(26(15)12-16-8-4-3-5-9-16)31-14-20(28)27-13-19(21(29)23-2)30-18-11-7-6-10-17(18)27/h3-11,19H,12-14H2,1-2H3,(H,23,29)/t19-/m1/s1.
What are the key properties of (2R)-4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 437.53 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 41089491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).