(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

C25H29N5O2S — CID 170347610

IUPAC(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
SMILESCCc1cnc(NC(=O)C(C)c2cccc(-c3ccc(NC(=O)/C=C/CN(C)C)nc3)c2)s1
InChIInChI=1S/C25H29N5O2S/c1-5-21-16-27-25(33-21)29-24(32)17(2)18-8-6-9-19(14-18)20-11-12-22(26-15-20)28-23(31)10-7-13-30(3)4/h6-12,14-17H,5,13H2,1-4H3,(H,26,28,31)(H,27,29,32)/b10-7+
InChIKeyYFPURHRJOSGLLG-JXMROGBWSA-N
MW463.61 g/mol
LogP4.57
Rot. Bonds9

About (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

(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 (PubChem CID 170347610) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170347610
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name(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
SMILESCCc1cnc(NC(=O)C(C)c2cccc(-c3ccc(NC(=O)/C=C/CN(C)C)nc3)c2)s1
InChIInChI=1S/C25H29N5O2S/c1-5-21-16-27-25(33-21)29-24(32)17(2)18-8-6-9-19(14-18)20-11-12-22(26-15-20)28-23(31)10-7-13-30(3)4/h6-12,14-17H,5,13H2,1-4H3,(H,26,28,31)(H,27,29,32)/b10-7+
InChIKeyYFPURHRJOSGLLG-JXMROGBWSA-N
XLogP4.57
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.57
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cnc(NC(=O)C(C)c2cccc(-c3ccc(NC(=O)/C=C/CN(C)C)nc3)c2)s1.
What is the InChIKey of (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?
The InChIKey is YFPURHRJOSGLLG-JXMROGBWSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-5-21-16-27-25(33-21)29-24(32)17(2)18-8-6-9-19(14-18)20-11-12-22(26-15-20)28-23(31)10-7-13-30(3)4/h6-12,14-17H,5,13H2,1-4H3,(H,26,28,31)(H,27,29,32)/b10-7+.
What are the key properties of (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?
(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 has a molecular weight of 463.61 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170347610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).