(E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide

C18H15N5OS — CID 134024960

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
SMILESCc1nn(C)c2ncc(NC(=O)/C=C/c3nc4ccccc4s3)cc12
InChIInChI=1S/C18H15N5OS/c1-11-13-9-12(10-19-18(13)23(2)22-11)20-16(24)7-8-17-21-14-5-3-4-6-15(14)25-17/h3-10H,1-2H3,(H,20,24)/b8-7+
InChIKeyNRIXWIQHJZXWDW-BQYQJAHWSA-N
MW349.42 g/mol
LogP3.54
Rot. Bonds3

About (E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide (PubChem CID 134024960) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
PubChem CID134024960
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
SMILESCc1nn(C)c2ncc(NC(=O)/C=C/c3nc4ccccc4s3)cc12
InChIInChI=1S/C18H15N5OS/c1-11-13-9-12(10-19-18(13)23(2)22-11)20-16(24)7-8-17-21-14-5-3-4-6-15(14)25-17/h3-10H,1-2H3,(H,20,24)/b8-7+
InChIKeyNRIXWIQHJZXWDW-BQYQJAHWSA-N
XLogP3.54
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide
CID 134009038
(E)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-thiophen-2-ylprop-2-enamide
CID 18151319
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
CID 134024963
(2E,4E)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)hexa-2,4-dienamide
CID 47148686
(E)-3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 9247902
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide
CID 7733875
3-(1,3-benzothiazol-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
CID 4806053
(E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide
CID 55784269
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)quinoline-4-carboxamide
CID 134024983
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide
CID 7920135
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(triazol-2-yl)phenyl]prop-2-enamide
CID 78885200

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide (CID 134024960) is (E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide is Cc1nn(C)c2ncc(NC(=O)/C=C/c3nc4ccccc4s3)cc12.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide?
The InChIKey is NRIXWIQHJZXWDW-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-11-13-9-12(10-19-18(13)23(2)22-11)20-16(24)7-8-17-21-14-5-3-4-6-15(14)25-17/h3-10H,1-2H3,(H,20,24)/b8-7+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide has a molecular weight of 349.42 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide is sourced from PubChem (CID 134024960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).