(2S)-N-(5-cyclopropyl-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide

C23H22N4O2S — CID 146449096

IUPAC(2S)-N-(5-cyclopropyl-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide
SMILESC=CC(=O)Nc1ccc(-c2cccc([C@H](C)C(=O)Nc3ncc(C4CC4)s3)c2)cn1
InChIInChI=1S/C23H22N4O2S/c1-3-21(28)26-20-10-9-18(12-24-20)17-6-4-5-16(11-17)14(2)22(29)27-23-25-13-19(30-23)15-7-8-15/h3-6,9-15H,1,7-8H2,2H3,(H,24,26,28)(H,25,27,29)/t14-/m0/s1
InChIKeyJJSKYHWGMWLYFR-AWEZNQCLSA-N
MW418.52 g/mol
LogP4.95
Rot. Bonds7

About (2S)-N-(5-cyclopropyl-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide

(2S)-N-(5-cyclopropyl-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide (PubChem CID 146449096) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is (2S)-N-(5-cyclopropyl-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-cyclopropyl-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide
PubChem CID146449096
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name(2S)-N-(5-cyclopropyl-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide
SMILESC=CC(=O)Nc1ccc(-c2cccc([C@H](C)C(=O)Nc3ncc(C4CC4)s3)c2)cn1
InChIInChI=1S/C23H22N4O2S/c1-3-21(28)26-20-10-9-18(12-24-20)17-6-4-5-16(11-17)14(2)22(29)27-23-25-13-19(30-23)15-7-8-15/h3-6,9-15H,1,7-8H2,2H3,(H,24,26,28)(H,25,27,29)/t14-/m0/s1
InChIKeyJJSKYHWGMWLYFR-AWEZNQCLSA-N
XLogP4.95
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-cyclopropyl-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide?
The IUPAC name of (2S)-N-(5-cyclopropyl-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide (CID 146449096) is (2S)-N-(5-cyclopropyl-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide.
What is the SMILES notation for (2S)-N-(5-cyclopropyl-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide?
The canonical SMILES for (2S)-N-(5-cyclopropyl-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide is C=CC(=O)Nc1ccc(-c2cccc([C@H](C)C(=O)Nc3ncc(C4CC4)s3)c2)cn1.
What is the InChIKey of (2S)-N-(5-cyclopropyl-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide?
The InChIKey is JJSKYHWGMWLYFR-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-3-21(28)26-20-10-9-18(12-24-20)17-6-4-5-16(11-17)14(2)22(29)27-23-25-13-19(30-23)15-7-8-15/h3-6,9-15H,1,7-8H2,2H3,(H,24,26,28)(H,25,27,29)/t14-/m0/s1.
What are the key properties of (2S)-N-(5-cyclopropyl-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide?
(2S)-N-(5-cyclopropyl-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide has a molecular weight of 418.52 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-cyclopropyl-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide is sourced from PubChem (CID 146449096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).