N-(1,3-benzothiazol-2-ylmethyl)-3-(tert-butylamino)-2-oxohexanamide

C18H25N3O2S — CID 58331977

IUPACN-(1,3-benzothiazol-2-ylmethyl)-3-(tert-butylamino)-2-oxohexanamide
SMILESCCCC(NC(C)(C)C)C(=O)C(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C18H25N3O2S/c1-5-8-13(21-18(2,3)4)16(22)17(23)19-11-15-20-12-9-6-7-10-14(12)24-15/h6-7,9-10,13,21H,5,8,11H2,1-4H3,(H,19,23)
InChIKeySQNKOBOFQNCRDG-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.04
Rot. Bonds7

About N-(1,3-benzothiazol-2-ylmethyl)-3-(tert-butylamino)-2-oxohexanamide

N-(1,3-benzothiazol-2-ylmethyl)-3-(tert-butylamino)-2-oxohexanamide (PubChem CID 58331977) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-3-(tert-butylamino)-2-oxohexanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-3-(tert-butylamino)-2-oxohexanamide
PubChem CID58331977
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-3-(tert-butylamino)-2-oxohexanamide
SMILESCCCC(NC(C)(C)C)C(=O)C(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C18H25N3O2S/c1-5-8-13(21-18(2,3)4)16(22)17(23)19-11-15-20-12-9-6-7-10-14(12)24-15/h6-7,9-10,13,21H,5,8,11H2,1-4H3,(H,19,23)
InChIKeySQNKOBOFQNCRDG-UHFFFAOYSA-N
XLogP3.04
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea
CID 111337738
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
N-(1,3-benzothiazol-2-ylmethyl)heptan-4-amine
CID 29275051
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119686710
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methylphenyl)-2-oxoacetamide
CID 38285207
N-(1,3-benzothiazol-2-ylmethyl)-2-ethoxyacetamide
CID 60657144
(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745
N-(1,3-benzothiazol-2-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60730154
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-2,2-difluoroacetamide
CID 86817053
N-(1,3-benzothiazol-2-ylmethyl)-2-propan-2-ylsulfanylacetamide
CID 31848340
1-(1,3-benzothiazol-2-ylmethyl)-3-(1-hydroxypropan-2-yl)urea
CID 75415093

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-(tert-butylamino)-2-oxohexanamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-(tert-butylamino)-2-oxohexanamide (CID 58331977) is N-(1,3-benzothiazol-2-ylmethyl)-3-(tert-butylamino)-2-oxohexanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-3-(tert-butylamino)-2-oxohexanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-3-(tert-butylamino)-2-oxohexanamide is CCCC(NC(C)(C)C)C(=O)C(=O)NCc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-3-(tert-butylamino)-2-oxohexanamide?
The InChIKey is SQNKOBOFQNCRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-5-8-13(21-18(2,3)4)16(22)17(23)19-11-15-20-12-9-6-7-10-14(12)24-15/h6-7,9-10,13,21H,5,8,11H2,1-4H3,(H,19,23).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-3-(tert-butylamino)-2-oxohexanamide?
N-(1,3-benzothiazol-2-ylmethyl)-3-(tert-butylamino)-2-oxohexanamide has a molecular weight of 347.48 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-3-(tert-butylamino)-2-oxohexanamide is sourced from PubChem (CID 58331977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).