N-butyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

C14H22N2OS — CID 110388540

IUPACN-butyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESCCCCNC(=O)CCc1nc2c(s1)CCCC2
InChIInChI=1S/C14H22N2OS/c1-2-3-10-15-13(17)8-9-14-16-11-6-4-5-7-12(11)18-14/h2-10H2,1H3,(H,15,17)
InChIKeyMYIWSEKDZQFNNX-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.87
Rot. Bonds6

About N-butyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

N-butyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 110388540) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is N-butyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-butyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
PubChem CID110388540
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC NameN-butyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESCCCCNC(=O)CCc1nc2c(s1)CCCC2
InChIInChI=1S/C14H22N2OS/c1-2-3-10-15-13(17)8-9-14-16-11-6-4-5-7-12(11)18-14/h2-10H2,1H3,(H,15,17)
InChIKeyMYIWSEKDZQFNNX-UHFFFAOYSA-N
XLogP2.87
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 110388550
N-(3-methylbutyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 110388612
5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid
CID 110442636
3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide
CID 110460663
2-chloro-N-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethyl]acetamide
CID 146103293
N-[2-(4-sulfamoylphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 110388591
(E)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]but-2-enamide
CID 110459785
N-(4-ethylphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 110388631
N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 131948396
3-(1-methylpyrrol-2-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide
CID 122572772
N-cyclopentyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 110388544
1-amino-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]cyclopentane-1-carboxamide
CID 119316792

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of N-butyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (CID 110388540) is N-butyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-butyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-butyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is CCCCNC(=O)CCc1nc2c(s1)CCCC2.
What is the InChIKey of N-butyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is MYIWSEKDZQFNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-2-3-10-15-13(17)8-9-14-16-11-6-4-5-7-12(11)18-14/h2-10H2,1H3,(H,15,17).
What are the key properties of N-butyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
N-butyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 266.41 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 110388540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).