N-(1,3-benzothiazol-6-yl)-3-(6-tert-butyl-3-pyridinyl)prop-2-enamide

C19H19N3OS — CID 76617091

IUPACN-(1,3-benzothiazol-6-yl)-3-(6-tert-butyl-3-pyridinyl)prop-2-enamide
SMILESCC(C)(C)c1ccc(C=CC(=O)Nc2ccc3ncsc3c2)cn1
InChIInChI=1S/C19H19N3OS/c1-19(2,3)17-8-4-13(11-20-17)5-9-18(23)22-14-6-7-15-16(10-14)24-12-21-15/h4-12H,1-3H3,(H,22,23)
InChIKeyPLEHKFCEBCFIOG-UHFFFAOYSA-N
MW337.45 g/mol
LogP4.64
Rot. Bonds3

About N-(1,3-benzothiazol-6-yl)-3-(6-tert-butyl-3-pyridinyl)prop-2-enamide

N-(1,3-benzothiazol-6-yl)-3-(6-tert-butyl-3-pyridinyl)prop-2-enamide (PubChem CID 76617091) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-3-(6-tert-butyl-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-yl)-3-(6-tert-butyl-3-pyridinyl)prop-2-enamide
PubChem CID76617091
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC NameN-(1,3-benzothiazol-6-yl)-3-(6-tert-butyl-3-pyridinyl)prop-2-enamide
SMILESCC(C)(C)c1ccc(C=CC(=O)Nc2ccc3ncsc3c2)cn1
InChIInChI=1S/C19H19N3OS/c1-19(2,3)17-8-4-13(11-20-17)5-9-18(23)22-14-6-7-15-16(10-14)24-12-21-15/h4-12H,1-3H3,(H,22,23)
InChIKeyPLEHKFCEBCFIOG-UHFFFAOYSA-N
XLogP4.64
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-6-yl)-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 76617213
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 83634070
(E)-4-(1,3-benzothiazol-6-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 107805868
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide
CID 114003191
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylpentanamide;hydrochloride
CID 119734502
3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 114002723
2-amino-N-(1,3-benzothiazol-6-yl)-2-ethylbutanamide
CID 107805169
3-(4-tert-butylphenyl)-N-quinoxalin-6-ylprop-2-enamide
CID 68870920
N-(1,3-benzothiazol-6-yl)-3-(1H-indazol-3-yl)prop-2-enamide
CID 69239970
N-[1-(1,3-benzothiazol-6-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 91234459
2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide
CID 114003187
N-(1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 2337792

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-3-(6-tert-butyl-3-pyridinyl)prop-2-enamide?
The IUPAC name of N-(1,3-benzothiazol-6-yl)-3-(6-tert-butyl-3-pyridinyl)prop-2-enamide (CID 76617091) is N-(1,3-benzothiazol-6-yl)-3-(6-tert-butyl-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-3-(6-tert-butyl-3-pyridinyl)prop-2-enamide?
The canonical SMILES for N-(1,3-benzothiazol-6-yl)-3-(6-tert-butyl-3-pyridinyl)prop-2-enamide is CC(C)(C)c1ccc(C=CC(=O)Nc2ccc3ncsc3c2)cn1.
What is the InChIKey of N-(1,3-benzothiazol-6-yl)-3-(6-tert-butyl-3-pyridinyl)prop-2-enamide?
The InChIKey is PLEHKFCEBCFIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-19(2,3)17-8-4-13(11-20-17)5-9-18(23)22-14-6-7-15-16(10-14)24-12-21-15/h4-12H,1-3H3,(H,22,23).
What are the key properties of N-(1,3-benzothiazol-6-yl)-3-(6-tert-butyl-3-pyridinyl)prop-2-enamide?
N-(1,3-benzothiazol-6-yl)-3-(6-tert-butyl-3-pyridinyl)prop-2-enamide has a molecular weight of 337.45 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-yl)-3-(6-tert-butyl-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 76617091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).