(2S)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide

C25H30N2O3S — CID 124772295

IUPAC(2S)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
SMILESCc1ccc(C)c(CN2C(=O)[C@H]([C@@H](C)C(=O)NC[C@H]3CCCO3)Sc3ccccc32)c1
InChIInChI=1S/C25H30N2O3S/c1-16-10-11-17(2)19(13-16)15-27-21-8-4-5-9-22(21)31-23(25(27)29)18(3)24(28)26-14-20-7-6-12-30-20/h4-5,8-11,13,18,20,23H,6-7,12,14-15H2,1-3H3,(H,26,28)/t18-,20-,23+/m1/s1
InChIKeyUITHTPKIKQDPDY-XQFWAAQXSA-N
MW438.59 g/mol
LogP4.24
Rot. Bonds6

About (2S)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide

(2S)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide (PubChem CID 124772295) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is (2S)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
PubChem CID124772295
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Name(2S)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
SMILESCc1ccc(C)c(CN2C(=O)[C@H]([C@@H](C)C(=O)NC[C@H]3CCCO3)Sc3ccccc32)c1
InChIInChI=1S/C25H30N2O3S/c1-16-10-11-17(2)19(13-16)15-27-21-8-4-5-9-22(21)31-23(25(27)29)18(3)24(28)26-14-20-7-6-12-30-20/h4-5,8-11,13,18,20,23H,6-7,12,14-15H2,1-3H3,(H,26,28)/t18-,20-,23+/m1/s1
InChIKeyUITHTPKIKQDPDY-XQFWAAQXSA-N
XLogP4.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide with MolForge

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Related Compounds

2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 20857338
(2S)-N-[(4-chlorophenyl)methyl]-2-[(2S)-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 92662055
(2R)-N-(2,2-dimethoxyethyl)-2-[(2S)-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 92662061
1-(2,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 6467733
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 776917
2-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 3128939
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40531863
2-(2-chloro-5-methylphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 4512257
(2R)-2-(4-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 837819
2-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 56922703
N-[2-(2,4-dimethyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215866
2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 3155043

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The IUPAC name of (2S)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide (CID 124772295) is (2S)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide is Cc1ccc(C)c(CN2C(=O)[C@H]([C@@H](C)C(=O)NC[C@H]3CCCO3)Sc3ccccc32)c1.
What is the InChIKey of (2S)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The InChIKey is UITHTPKIKQDPDY-XQFWAAQXSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-16-10-11-17(2)19(13-16)15-27-21-8-4-5-9-22(21)31-23(25(27)29)18(3)24(28)26-14-20-7-6-12-30-20/h4-5,8-11,13,18,20,23H,6-7,12,14-15H2,1-3H3,(H,26,28)/t18-,20-,23+/m1/s1.
What are the key properties of (2S)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
(2S)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide has a molecular weight of 438.59 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 124772295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).