(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(2-sulfanylethylamino)methyl]phenyl]prop-2-enamide

C21H23N5OS — CID 146206057

IUPAC(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(2-sulfanylethylamino)methyl]phenyl]prop-2-enamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CNCCS)cc2)cn1
InChIInChI=1S/C21H23N5OS/c1-26-15-18(14-24-26)20-8-9-22-13-17(20)4-7-21(27)25-19-5-2-16(3-6-19)12-23-10-11-28/h2-9,13-15,23,28H,10-12H2,1H3,(H,25,27)/b7-4+
InChIKeyYVVVMDNKLIZNJW-QPJJXVBHSA-N
MW393.52 g/mol
LogP3.15
Rot. Bonds8

About (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(2-sulfanylethylamino)methyl]phenyl]prop-2-enamide

(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(2-sulfanylethylamino)methyl]phenyl]prop-2-enamide (PubChem CID 146206057) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(2-sulfanylethylamino)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(2-sulfanylethylamino)methyl]phenyl]prop-2-enamide
PubChem CID146206057
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(2-sulfanylethylamino)methyl]phenyl]prop-2-enamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CNCCS)cc2)cn1
InChIInChI=1S/C21H23N5OS/c1-26-15-18(14-24-26)20-8-9-22-13-17(20)4-7-21(27)25-19-5-2-16(3-6-19)12-23-10-11-28/h2-9,13-15,23,28H,10-12H2,1H3,(H,25,27)/b7-4+
InChIKeyYVVVMDNKLIZNJW-QPJJXVBHSA-N
XLogP3.15
TPSA71.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-(hydroxymethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568458
(E)-N-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568469
(E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568868
(E)-N-[4-(3,3-difluoroazetidin-1-yl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568522
1-[[4-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid
CID 126568497
(E)-N-[4-[(4-hydroxy-2-oxo-1,3-oxazolidin-5-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 146205909
(E)-N-(3-hydroxy-4-methoxyphenyl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568665
(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
CID 126568593
(E)-N-(4-fluoro-3-methoxyphenyl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568611
(E)-N-[4-bromo-3-(methylsulfonylmethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568709
(E)-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568450
3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 140772800

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(2-sulfanylethylamino)methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(2-sulfanylethylamino)methyl]phenyl]prop-2-enamide (CID 146206057) is (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(2-sulfanylethylamino)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(2-sulfanylethylamino)methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(2-sulfanylethylamino)methyl]phenyl]prop-2-enamide is Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CNCCS)cc2)cn1.
What is the InChIKey of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(2-sulfanylethylamino)methyl]phenyl]prop-2-enamide?
The InChIKey is YVVVMDNKLIZNJW-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-26-15-18(14-24-26)20-8-9-22-13-17(20)4-7-21(27)25-19-5-2-16(3-6-19)12-23-10-11-28/h2-9,13-15,23,28H,10-12H2,1H3,(H,25,27)/b7-4+.
What are the key properties of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(2-sulfanylethylamino)methyl]phenyl]prop-2-enamide?
(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(2-sulfanylethylamino)methyl]phenyl]prop-2-enamide has a molecular weight of 393.52 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(2-sulfanylethylamino)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 146206057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).