N-(2-methylpropyl)-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide

C24H29N3O5S — CID 132722644

IUPACN-(2-methylpropyl)-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide
SMILESCC(C)CNC(=O)C(C)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H29N3O5S/c1-17(2)15-25-23(29)18(3)26(14-13-19-9-5-4-6-10-19)22(28)16-27-24(30)20-11-7-8-12-21(20)33(27,31)32/h4-12,17-18H,13-16H2,1-3H3,(H,25,29)
InChIKeyLKSLQOBZNORLRJ-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.06
Rot. Bonds9

About N-(2-methylpropyl)-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide

N-(2-methylpropyl)-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide (PubChem CID 132722644) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide
PubChem CID132722644
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC NameN-(2-methylpropyl)-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide
SMILESCC(C)CNC(=O)C(C)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H29N3O5S/c1-17(2)15-25-23(29)18(3)26(14-13-19-9-5-4-6-10-19)22(28)16-27-24(30)20-11-7-8-12-21(20)33(27,31)32/h4-12,17-18H,13-16H2,1-3H3,(H,25,29)
InChIKeyLKSLQOBZNORLRJ-UHFFFAOYSA-N
XLogP2.06
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide
CID 132672883
2-[benzyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132718927
N-ethyl-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide
CID 132675610
2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132945116
(2S)-2-[(3-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100716243
2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132984833
2-[(4-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132986173
(2S)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100506145
N-benzyl-N-(2-phenylethyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 3666061
(2R)-2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-butylpropanamide
CID 100576076
2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylpropanamide
CID 132675602
N-[(2R)-4-phenylbutan-2-yl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2364920

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide?
The IUPAC name of N-(2-methylpropyl)-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide (CID 132722644) is N-(2-methylpropyl)-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide.
What is the SMILES notation for N-(2-methylpropyl)-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide?
The canonical SMILES for N-(2-methylpropyl)-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide is CC(C)CNC(=O)C(C)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of N-(2-methylpropyl)-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide?
The InChIKey is LKSLQOBZNORLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-17(2)15-25-23(29)18(3)26(14-13-19-9-5-4-6-10-19)22(28)16-27-24(30)20-11-7-8-12-21(20)33(27,31)32/h4-12,17-18H,13-16H2,1-3H3,(H,25,29).
What are the key properties of N-(2-methylpropyl)-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide?
N-(2-methylpropyl)-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide has a molecular weight of 471.58 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide is sourced from PubChem (CID 132722644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).