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

C19H26N2O2S — CID 111539750

IUPAC2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(1-hydroxycyclobutyl)methyl]butanamide
SMILESCCC(CC)(Cc1nc2ccccc2s1)C(=O)NCC1(O)CCC1
InChIInChI=1S/C19H26N2O2S/c1-3-18(4-2,17(22)20-13-19(23)10-7-11-19)12-16-21-14-8-5-6-9-15(14)24-16/h5-6,8-9,23H,3-4,7,10-13H2,1-2H3,(H,20,22)
InChIKeyPOEAGKQDFRJSFH-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.68
Rot. Bonds7

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

2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(1-hydroxycyclobutyl)methyl]butanamide (PubChem CID 111539750) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(1-hydroxycyclobutyl)methyl]butanamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(1-hydroxycyclobutyl)methyl]butanamide
PubChem CID111539750
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(1-hydroxycyclobutyl)methyl]butanamide
SMILESCCC(CC)(Cc1nc2ccccc2s1)C(=O)NCC1(O)CCC1
InChIInChI=1S/C19H26N2O2S/c1-3-18(4-2,17(22)20-13-19(23)10-7-11-19)12-16-21-14-8-5-6-9-15(14)24-16/h5-6,8-9,23H,3-4,7,10-13H2,1-2H3,(H,20,22)
InChIKeyPOEAGKQDFRJSFH-UHFFFAOYSA-N
XLogP3.68
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[2-(methylamino)propyl]butanamide
CID 120827419
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;dihydrochloride
CID 120948578
1-[(1,3-benzothiazol-2-ylmethylamino)methyl]cyclopentan-1-ol
CID 65111068
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[[3-(methanesulfonamido)phenyl]methyl]butanamide
CID 46438485
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 110902621
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110912916
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-1-piperazin-1-ylbutan-1-one
CID 119400675
1-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcycloheptan-1-ol
CID 79818593
1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride
CID 119377863
1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
2-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
CID 114900324

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(1-hydroxycyclobutyl)methyl]butanamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(1-hydroxycyclobutyl)methyl]butanamide (CID 111539750) is 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(1-hydroxycyclobutyl)methyl]butanamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(1-hydroxycyclobutyl)methyl]butanamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(1-hydroxycyclobutyl)methyl]butanamide is CCC(CC)(Cc1nc2ccccc2s1)C(=O)NCC1(O)CCC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(1-hydroxycyclobutyl)methyl]butanamide?
The InChIKey is POEAGKQDFRJSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-3-18(4-2,17(22)20-13-19(23)10-7-11-19)12-16-21-14-8-5-6-9-15(14)24-16/h5-6,8-9,23H,3-4,7,10-13H2,1-2H3,(H,20,22).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(1-hydroxycyclobutyl)methyl]butanamide?
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(1-hydroxycyclobutyl)methyl]butanamide has a molecular weight of 346.50 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(1-hydroxycyclobutyl)methyl]butanamide is sourced from PubChem (CID 111539750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).