N-tert-butyl-2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide

C25H31N3O5S — CID 132985406

IUPACN-tert-butyl-2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide
SMILESCc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C25H31N3O5S/c1-17-10-12-19(13-11-17)16-27(18(2)23(30)26-25(3,4)5)22(29)14-15-28-24(31)20-8-6-7-9-21(20)34(28,32)33/h6-13,18H,14-16H2,1-5H3,(H,26,30)
InChIKeyXXDJRSKYCAQMON-UHFFFAOYSA-N
MW485.61 g/mol
LogP2.86
Rot. Bonds7

About N-tert-butyl-2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide

N-tert-butyl-2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide (PubChem CID 132985406) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide
PubChem CID132985406
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC NameN-tert-butyl-2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide
SMILESCc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C25H31N3O5S/c1-17-10-12-19(13-11-17)16-27(18(2)23(30)26-25(3,4)5)22(29)14-15-28-24(31)20-8-6-7-9-21(20)34(28,32)33/h6-13,18H,14-16H2,1-5H3,(H,26,30)
InChIKeyXXDJRSKYCAQMON-UHFFFAOYSA-N
XLogP2.86
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide (CID 132985406) is N-tert-butyl-2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide is Cc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)C(C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide?
The InChIKey is XXDJRSKYCAQMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-17-10-12-19(13-11-17)16-27(18(2)23(30)26-25(3,4)5)22(29)14-15-28-24(31)20-8-6-7-9-21(20)34(28,32)33/h6-13,18H,14-16H2,1-5H3,(H,26,30).
What are the key properties of N-tert-butyl-2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide?
N-tert-butyl-2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide has a molecular weight of 485.61 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide is sourced from PubChem (CID 132985406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).