N-(6-chloro-1,3-benzothiazol-2-yl)-5-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)pentanamide

C20H23ClN2O3S — CID 138511657

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-5-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)pentanamide
SMILESCOC1=CC=C(CCCCC(=O)Nc2nc3ccc(Cl)cc3s2)CC1OC
InChIInChI=1S/C20H23ClN2O3S/c1-25-16-10-7-13(11-17(16)26-2)5-3-4-6-19(24)23-20-22-15-9-8-14(21)12-18(15)27-20/h7-10,12,17H,3-6,11H2,1-2H3,(H,22,23,24)
InChIKeyUGCVQEIHTHBSTO-UHFFFAOYSA-N
MW406.94 g/mol
LogP5.32
Rot. Bonds8

About N-(6-chloro-1,3-benzothiazol-2-yl)-5-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)pentanamide

N-(6-chloro-1,3-benzothiazol-2-yl)-5-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)pentanamide (PubChem CID 138511657) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-5-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)pentanamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-5-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)pentanamide
PubChem CID138511657
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-5-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)pentanamide
SMILESCOC1=CC=C(CCCCC(=O)Nc2nc3ccc(Cl)cc3s2)CC1OC
InChIInChI=1S/C20H23ClN2O3S/c1-25-16-10-7-13(11-17(16)26-2)5-3-4-6-19(24)23-20-22-15-9-8-14(21)12-18(15)27-20/h7-10,12,17H,3-6,11H2,1-2H3,(H,22,23,24)
InChIKeyUGCVQEIHTHBSTO-UHFFFAOYSA-N
XLogP5.32
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.94
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid
CID 43529458
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenoxy)butanamide
CID 108761865
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenoxy)butanamide
CID 108761864
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide
CID 108761854
4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide
CID 7942434
N-(6-chloro-1,3-benzothiazol-2-yl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 8582396
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenoxy)propanamide
CID 108802384
N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide
CID 71454867
3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(5-chloro-2-methoxyphenyl)propanamide
CID 46289407
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,5-dichlorophenoxy)acetamide
CID 108761849
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 7719954
2-(4-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 708592

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-5-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)pentanamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-5-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)pentanamide (CID 138511657) is N-(6-chloro-1,3-benzothiazol-2-yl)-5-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)pentanamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-5-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)pentanamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-5-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)pentanamide is COC1=CC=C(CCCCC(=O)Nc2nc3ccc(Cl)cc3s2)CC1OC.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-5-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)pentanamide?
The InChIKey is UGCVQEIHTHBSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-25-16-10-7-13(11-17(16)26-2)5-3-4-6-19(24)23-20-22-15-9-8-14(21)12-18(15)27-20/h7-10,12,17H,3-6,11H2,1-2H3,(H,22,23,24).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-5-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)pentanamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-5-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)pentanamide has a molecular weight of 406.94 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-5-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)pentanamide is sourced from PubChem (CID 138511657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).