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

C21H17N5O2S — CID 146532130

IUPAC(2S)-N-(5-cyano-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(C#N)s3)c2)cn1
InChIInChI=1S/C21H17N5O2S/c1-3-19(27)25-18-8-7-16(11-23-18)15-6-4-5-14(9-15)13(2)20(28)26-21-24-12-17(10-22)29-21/h3-9,11-13H,1H2,2H3,(H,23,25,27)(H,24,26,28)/t13-/m0/s1
InChIKeyVHCSQFMLVCNGTO-ZDUSSCGKSA-N
MW403.47 g/mol
LogP3.94
Rot. Bonds6

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

(2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide (PubChem CID 146532130) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is (2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide
PubChem CID146532130
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC Name(2S)-N-(5-cyano-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(C#N)s3)c2)cn1
InChIInChI=1S/C21H17N5O2S/c1-3-19(27)25-18-8-7-16(11-23-18)15-6-4-5-14(9-15)13(2)20(28)26-21-24-12-17(10-22)29-21/h3-9,11-13H,1H2,2H3,(H,23,25,27)(H,24,26,28)/t13-/m0/s1
InChIKeyVHCSQFMLVCNGTO-ZDUSSCGKSA-N
XLogP3.94
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)pyrazin-2-yl]phenyl]propanamide
CID 146448996
(2S)-N-(5-cyclopropyl-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide
CID 146449096
(2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide
CID 146448811
(E)-4-(dimethylamino)-N-[5-[3-[1-[(5-ethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]but-2-enamide
CID 170347610
N-[3-cyano-5-[3-[1-[(5-ethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 156853164
2-[5-[5-cyano-6-(prop-2-enoylamino)-3-pyridinyl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
CID 146448804
(2S)-2-[3-[2-(prop-2-enoylamino)-1H-pyridazin-5-yl]phenyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
CID 166731762
N-(5-cyano-1,3-thiazol-2-yl)-2-phenylbutanamide
CID 90603621
ethane;2-[3-[6-(methylamino)-3-pyridinyl]phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
CID 143818025
(E)-4-(2-cyanopyrrolidin-1-yl)-N-[5-[3-[(2S)-1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]but-2-enamide
CID 170336488
(E)-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[5-[3-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]but-2-enamide
CID 134562613
(2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-methylhexanamide
CID 164639869

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide?
The IUPAC name of (2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide (CID 146532130) is (2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide.
What is the SMILES notation for (2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide?
The canonical SMILES for (2S)-N-(5-cyano-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(C#N)s3)c2)cn1.
What is the InChIKey of (2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide?
The InChIKey is VHCSQFMLVCNGTO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-3-19(27)25-18-8-7-16(11-23-18)15-6-4-5-14(9-15)13(2)20(28)26-21-24-12-17(10-22)29-21/h3-9,11-13H,1H2,2H3,(H,23,25,27)(H,24,26,28)/t13-/m0/s1.
What are the key properties of (2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide?
(2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide has a molecular weight of 403.47 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-[3-[6-(prop-2-enoylamino)-3-pyridinyl]phenyl]propanamide is sourced from PubChem (CID 146532130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).