N-[4-(diethylamino)-2-methylphenyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide

C24H30N4O2S — CID 46289608

IUPACN-[4-(diethylamino)-2-methylphenyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
SMILESCCC(=O)Nc1nc2ccc(CCC(=O)Nc3ccc(N(CC)CC)cc3C)cc2s1
InChIInChI=1S/C24H30N4O2S/c1-5-22(29)27-24-26-20-11-8-17(15-21(20)31-24)9-13-23(30)25-19-12-10-18(14-16(19)4)28(6-2)7-3/h8,10-12,14-15H,5-7,9,13H2,1-4H3,(H,25,30)(H,26,27,29)
InChIKeyOMZXDNWEAQPOKY-UHFFFAOYSA-N
MW438.60 g/mol
LogP5.37
Rot. Bonds9

About N-[4-(diethylamino)-2-methylphenyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide

N-[4-(diethylamino)-2-methylphenyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide (PubChem CID 46289608) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
PubChem CID46289608
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
SMILESCCC(=O)Nc1nc2ccc(CCC(=O)Nc3ccc(N(CC)CC)cc3C)cc2s1
InChIInChI=1S/C24H30N4O2S/c1-5-22(29)27-24-26-20-11-8-17(15-21(20)31-24)9-13-23(30)25-19-12-10-18(14-16(19)4)28(6-2)7-3/h8,10-12,14-15H,5-7,9,13H2,1-4H3,(H,25,30)(H,26,27,29)
InChIKeyOMZXDNWEAQPOKY-UHFFFAOYSA-N
XLogP5.37
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[6-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289504
N-[(4-ethylphenyl)methyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
CID 46289626
N-(3-methylbutyl)-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
CID 46289588
N-[6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289506
N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 837078
2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247510
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-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170
4-amino-N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 22692306
N-[6-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289824
N-[4-(diethylamino)-2-methylphenyl]-3-[methyl(2-pyridin-4-ylethyl)amino]propanamide
CID 109026280

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide (CID 46289608) is N-[4-(diethylamino)-2-methylphenyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide is CCC(=O)Nc1nc2ccc(CCC(=O)Nc3ccc(N(CC)CC)cc3C)cc2s1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide?
The InChIKey is OMZXDNWEAQPOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-5-22(29)27-24-26-20-11-8-17(15-21(20)31-24)9-13-23(30)25-19-12-10-18(14-16(19)4)28(6-2)7-3/h8,10-12,14-15H,5-7,9,13H2,1-4H3,(H,25,30)(H,26,27,29).
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide?
N-[4-(diethylamino)-2-methylphenyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide has a molecular weight of 438.60 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide is sourced from PubChem (CID 46289608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).