3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide

C14H20N2O2S — CID 110460663

IUPAC3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide
SMILESCC(=O)CC(=O)NCCCc1nc2c(s1)CCCC2
InChIInChI=1S/C14H20N2O2S/c1-10(17)9-13(18)15-8-4-7-14-16-11-5-2-3-6-12(11)19-14/h2-9H2,1H3,(H,15,18)
InChIKeyPUDPINREAVGQNO-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.05
Rot. Bonds6

About 3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide

3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide (PubChem CID 110460663) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide.

Molecular Properties

Compound Name3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide
PubChem CID110460663
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide
SMILESCC(=O)CC(=O)NCCCc1nc2c(s1)CCCC2
InChIInChI=1S/C14H20N2O2S/c1-10(17)9-13(18)15-8-4-7-14-16-11-5-2-3-6-12(11)19-14/h2-9H2,1H3,(H,15,18)
InChIKeyPUDPINREAVGQNO-UHFFFAOYSA-N
XLogP2.05
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid
CID 110442636
N-butyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 110388540
(E)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]but-2-enamide
CID 110459785
2-chloro-N-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethyl]acetamide
CID 146103293
1-amino-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]cyclopentane-1-carboxamide
CID 119316792
N-(3-methoxypropyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 110388550
1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110935358
N-(3-methylbutyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 110388612
4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide
CID 110441669
N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]thiophene-2-carboxamide
CID 110442389
2-methyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]pyrazole-3-carboxamide
CID 136522684
1-(2-hydroxy-3-methylpentyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
CID 111338428

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide?
The IUPAC name of 3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide (CID 110460663) is 3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide.
What is the SMILES notation for 3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide?
The canonical SMILES for 3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide is CC(=O)CC(=O)NCCCc1nc2c(s1)CCCC2.
What is the InChIKey of 3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide?
The InChIKey is PUDPINREAVGQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10(17)9-13(18)15-8-4-7-14-16-11-5-2-3-6-12(11)19-14/h2-9H2,1H3,(H,15,18).
What are the key properties of 3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide?
3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide has a molecular weight of 280.39 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide is sourced from PubChem (CID 110460663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).