2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[[3-(methanesulfonamido)phenyl]methyl]butanamide

C22H27N3O3S2 — CID 46438485

IUPAC2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[[3-(methanesulfonamido)phenyl]methyl]butanamide
SMILESCCC(CC)(Cc1nc2ccccc2s1)C(=O)NCc1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C22H27N3O3S2/c1-4-22(5-2,14-20-24-18-11-6-7-12-19(18)29-20)21(26)23-15-16-9-8-10-17(13-16)25-30(3,27)28/h6-13,25H,4-5,14-15H2,1-3H3,(H,23,26)
InChIKeyOMFVWBXULFUVCO-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.33
Rot. Bonds9

About 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[[3-(methanesulfonamido)phenyl]methyl]butanamide

2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[[3-(methanesulfonamido)phenyl]methyl]butanamide (PubChem CID 46438485) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[[3-(methanesulfonamido)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[[3-(methanesulfonamido)phenyl]methyl]butanamide
PubChem CID46438485
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC Name2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[[3-(methanesulfonamido)phenyl]methyl]butanamide
SMILESCCC(CC)(Cc1nc2ccccc2s1)C(=O)NCc1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C22H27N3O3S2/c1-4-22(5-2,14-20-24-18-11-6-7-12-19(18)29-20)21(26)23-15-16-9-8-10-17(13-16)25-30(3,27)28/h6-13,25H,4-5,14-15H2,1-3H3,(H,23,26)
InChIKeyOMFVWBXULFUVCO-UHFFFAOYSA-N
XLogP4.33
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[[3-(methanesulfonamido)phenyl]methyl]butanamide with MolForge

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Related Compounds

N-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride
CID 119626489
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(1-hydroxycyclobutyl)methyl]butanamide
CID 111539750
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[2-(methylamino)propyl]butanamide
CID 120827419
(1R,6R)-6-(1,3-benzothiazol-2-yl)-N-[[3-(methanesulfonamido)phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 93278386
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(methanesulfonamido)benzamide
CID 43069950
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;dihydrochloride
CID 120948578
N-[3-[[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 60524689
4-(1,3-benzothiazol-2-yl)-N-[[3-(butanoylamino)phenyl]methyl]butanamide
CID 55782553
N-(1,3-benzothiazol-2-ylmethyl)methanesulfonamide
CID 60681450
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(methanesulfonamido)benzamide
CID 37043981
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843
(2R)-2-amino-N-[[3-(methanesulfonamido)phenyl]methyl]propanamide
CID 119277174

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[[3-(methanesulfonamido)phenyl]methyl]butanamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[[3-(methanesulfonamido)phenyl]methyl]butanamide (CID 46438485) is 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[[3-(methanesulfonamido)phenyl]methyl]butanamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[[3-(methanesulfonamido)phenyl]methyl]butanamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[[3-(methanesulfonamido)phenyl]methyl]butanamide is CCC(CC)(Cc1nc2ccccc2s1)C(=O)NCc1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[[3-(methanesulfonamido)phenyl]methyl]butanamide?
The InChIKey is OMFVWBXULFUVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-4-22(5-2,14-20-24-18-11-6-7-12-19(18)29-20)21(26)23-15-16-9-8-10-17(13-16)25-30(3,27)28/h6-13,25H,4-5,14-15H2,1-3H3,(H,23,26).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[[3-(methanesulfonamido)phenyl]methyl]butanamide?
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[[3-(methanesulfonamido)phenyl]methyl]butanamide has a molecular weight of 445.61 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[[3-(methanesulfonamido)phenyl]methyl]butanamide is sourced from PubChem (CID 46438485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).