N-(3-methylbutyl)-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide

C18H25N3O2S — CID 46289588

IUPACN-(3-methylbutyl)-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
SMILESCCC(=O)Nc1nc2ccc(CCC(=O)NCCC(C)C)cc2s1
InChIInChI=1S/C18H25N3O2S/c1-4-16(22)21-18-20-14-7-5-13(11-15(14)24-18)6-8-17(23)19-10-9-12(2)3/h5,7,11-12H,4,6,8-10H2,1-3H3,(H,19,23)(H,20,21,22)
InChIKeyMBLLASWTKFZOPE-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.74
Rot. Bonds8

About N-(3-methylbutyl)-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide

N-(3-methylbutyl)-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide (PubChem CID 46289588) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-(3-methylbutyl)-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
PubChem CID46289588
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC NameN-(3-methylbutyl)-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
SMILESCCC(=O)Nc1nc2ccc(CCC(=O)NCCC(C)C)cc2s1
InChIInChI=1S/C18H25N3O2S/c1-4-16(22)21-18-20-14-7-5-13(11-15(14)24-18)6-8-17(23)19-10-9-12(2)3/h5,7,11-12H,4,6,8-10H2,1-3H3,(H,19,23)(H,20,21,22)
InChIKeyMBLLASWTKFZOPE-UHFFFAOYSA-N
XLogP3.74
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-ethylphenyl)methyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
CID 46289626
2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247510
3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 92719568
N-[4-(diethylamino)-2-methylphenyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
CID 46289608
N-[6-[3-[(4-ethoxyphenyl)methylamino]-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide
CID 46289562
N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170
2-(4-methylpentanoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348587
3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(4-butoxyphenyl)methyl]propanamide
CID 46289443
N-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide
CID 2067233
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(3,5-dimethylphenyl)propanamide
CID 46289391
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide?
The IUPAC name of N-(3-methylbutyl)-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide (CID 46289588) is N-(3-methylbutyl)-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide.
What is the SMILES notation for N-(3-methylbutyl)-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide?
The canonical SMILES for N-(3-methylbutyl)-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide is CCC(=O)Nc1nc2ccc(CCC(=O)NCCC(C)C)cc2s1.
What is the InChIKey of N-(3-methylbutyl)-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide?
The InChIKey is MBLLASWTKFZOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-4-16(22)21-18-20-14-7-5-13(11-15(14)24-18)6-8-17(23)19-10-9-12(2)3/h5,7,11-12H,4,6,8-10H2,1-3H3,(H,19,23)(H,20,21,22).
What are the key properties of N-(3-methylbutyl)-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide?
N-(3-methylbutyl)-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide has a molecular weight of 347.48 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide is sourced from PubChem (CID 46289588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).