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

C20H17N5OS — CID 38284554

IUPAC(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-benzyltriazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)NCc1nc2ccccc2s1
InChIInChI=1S/C20H17N5OS/c26-19(21-12-20-22-17-8-4-5-9-18(17)27-20)11-10-16-14-25(24-23-16)13-15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,21,26)/b11-10+
InChIKeyGQDVUHUAZCUFCR-ZHACJKMWSA-N
MW375.46 g/mol
LogP3.27
Rot. Bonds6

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

(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-benzyltriazol-4-yl)prop-2-enamide (PubChem CID 38284554) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-benzyltriazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-benzyltriazol-4-yl)prop-2-enamide
PubChem CID38284554
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC Name(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-benzyltriazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)NCc1nc2ccccc2s1
InChIInChI=1S/C20H17N5OS/c26-19(21-12-20-22-17-8-4-5-9-18(17)27-20)11-10-16-14-25(24-23-16)13-15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,21,26)/b11-10+
InChIKeyGQDVUHUAZCUFCR-ZHACJKMWSA-N
XLogP3.27
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.27
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-benzyltriazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092947
(E)-3-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide
CID 57387782
(E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9088188
(E)-3-(1-benzyltriazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 8529750
(E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide
CID 17417147
(E)-3-(1-benzyltriazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217320
(E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 154884212
3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 171149279
(E)-3-(1-benzyltriazol-4-yl)-N-(4-methylphenyl)prop-2-enamide
CID 9071736
(E)-3-(1-benzyltriazol-4-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 18168449
(E)-3-(1-benzyltriazol-4-yl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26692197
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 38284059

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-benzyltriazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-benzyltriazol-4-yl)prop-2-enamide (CID 38284554) is (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-benzyltriazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-benzyltriazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-benzyltriazol-4-yl)prop-2-enamide is O=C(/C=C/c1cn(Cc2ccccc2)nn1)NCc1nc2ccccc2s1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-benzyltriazol-4-yl)prop-2-enamide?
The InChIKey is GQDVUHUAZCUFCR-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H17N5OS/c26-19(21-12-20-22-17-8-4-5-9-18(17)27-20)11-10-16-14-25(24-23-16)13-15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,21,26)/b11-10+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-benzyltriazol-4-yl)prop-2-enamide?
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-benzyltriazol-4-yl)prop-2-enamide has a molecular weight of 375.46 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-benzyltriazol-4-yl)prop-2-enamide is sourced from PubChem (CID 38284554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).