(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C17H18N4OS — CID 38284059

IUPAC(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C17H18N4OS/c1-11-13(12(2)21(3)20-11)8-9-16(22)18-10-17-19-14-6-4-5-7-15(14)23-17/h4-9H,10H2,1-3H3,(H,18,22)/b9-8+
InChIKeySJUIZHZYTUQRDJ-CMDGGOBGSA-N
MW326.43 g/mol
LogP2.98
Rot. Bonds4

About (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 38284059) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID38284059
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C17H18N4OS/c1-11-13(12(2)21(3)20-11)8-9-16(22)18-10-17-19-14-6-4-5-7-15(14)23-17/h4-9H,10H2,1-3H3,(H,18,22)/b9-8+
InChIKeySJUIZHZYTUQRDJ-CMDGGOBGSA-N
XLogP2.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethylpyrazole-3-carboxamide
CID 11637801
N-(1,3-benzothiazol-2-ylmethyl)-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 38135979
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 38283573
N-(1,3-benzothiazol-2-ylmethyl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 38285036
(E)-N-(3-phenoxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 47013784
(E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 34486281
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-benzyltriazol-4-yl)prop-2-enamide
CID 38284554
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408479
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43170625
1,3-benzothiazol-2-ylmethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 41403321
(E)-N-[(2-hydroxy-5-nitrophenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 9116933

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 38284059) is (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is Cc1nn(C)c(C)c1/C=C/C(=O)NCc1nc2ccccc2s1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is SJUIZHZYTUQRDJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-11-13(12(2)21(3)20-11)8-9-16(22)18-10-17-19-14-6-4-5-7-15(14)23-17/h4-9H,10H2,1-3H3,(H,18,22)/b9-8+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 326.43 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 38284059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).