(2R)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propan-2-ylpropanamide

C23H27N3O6S — CID 100718442

IUPAC(2R)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C23H27N3O6S/c1-15(2)24-22(28)16(3)25(13-17-9-11-18(32-4)12-10-17)21(27)14-26-23(29)19-7-5-6-8-20(19)33(26,30)31/h5-12,15-16H,13-14H2,1-4H3,(H,24,28)/t16-/m1/s1
InChIKeyWZDNZPSFJXGQAE-MRXNPFEDSA-N
MW473.55 g/mol
LogP1.78
Rot. Bonds8

About (2R)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100718442) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is (2R)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID100718442
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name(2R)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C23H27N3O6S/c1-15(2)24-22(28)16(3)25(13-17-9-11-18(32-4)12-10-17)21(27)14-26-23(29)19-7-5-6-8-20(19)33(26,30)31/h5-12,15-16H,13-14H2,1-4H3,(H,24,28)/t16-/m1/s1
InChIKeyWZDNZPSFJXGQAE-MRXNPFEDSA-N
XLogP1.78
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132984833
N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100719861
(2S)-2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propan-2-ylpropanamide
CID 100680405
(2S)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100506145
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide
CID 100604427
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide
CID 100571536
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide
CID 100571554
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide
CID 100562682
(2S)-2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propan-2-ylpropanamide
CID 100668570
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propan-2-ylpropanamide
CID 100708272
2-[benzyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132718927
N-benzyl-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100646044

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propan-2-ylpropanamide (CID 100718442) is (2R)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propan-2-ylpropanamide is COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC(C)C)cc1.
What is the InChIKey of (2R)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is WZDNZPSFJXGQAE-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-15(2)24-22(28)16(3)25(13-17-9-11-18(32-4)12-10-17)21(27)14-26-23(29)19-7-5-6-8-20(19)33(26,30)31/h5-12,15-16H,13-14H2,1-4H3,(H,24,28)/t16-/m1/s1.
What are the key properties of (2R)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 473.55 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100718442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).