(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide

C23H27N5O3S — CID 98909473

IUPAC(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide
SMILESCc1nc(COc2ccccc2/C=C/C(=O)NCCCn2nc3n(c2=O)CCCC3)cs1
InChIInChI=1S/C23H27N5O3S/c1-17-25-19(16-32-17)15-31-20-8-3-2-7-18(20)10-11-22(29)24-12-6-14-28-23(30)27-13-5-4-9-21(27)26-28/h2-3,7-8,10-11,16H,4-6,9,12-15H2,1H3,(H,24,29)/b11-10+
InChIKeyOKDWRCPVDVPFPE-ZHACJKMWSA-N
MW453.57 g/mol
LogP2.94
Rot. Bonds9

About (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide

(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide (PubChem CID 98909473) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide
PubChem CID98909473
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide
SMILESCc1nc(COc2ccccc2/C=C/C(=O)NCCCn2nc3n(c2=O)CCCC3)cs1
InChIInChI=1S/C23H27N5O3S/c1-17-25-19(16-32-17)15-31-20-8-3-2-7-18(20)10-11-22(29)24-12-6-14-28-23(30)27-13-5-4-9-21(27)26-28/h2-3,7-8,10-11,16H,4-6,9,12-15H2,1H3,(H,24,29)/b11-10+
InChIKeyOKDWRCPVDVPFPE-ZHACJKMWSA-N
XLogP2.94
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide with MolForge

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Related Compounds

3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide
CID 55767126
(E)-N-(3-imidazol-1-ylpropyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 78838533
(E)-N-hexyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46538160
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 25486306
(E)-N-[2-(diethylamino)-2-oxoethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 48532439
(E)-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 42396797
4-(2-fluorophenoxy)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]butanamide
CID 55960145
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide
CID 26053287
N-[2-(3,4-difluorophenoxy)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 72688695
3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614229
3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide
CID 55968082
(E)-N-(benzimidazol-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24669672

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide (CID 98909473) is (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide is Cc1nc(COc2ccccc2/C=C/C(=O)NCCCn2nc3n(c2=O)CCCC3)cs1.
What is the InChIKey of (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide?
The InChIKey is OKDWRCPVDVPFPE-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-17-25-19(16-32-17)15-31-20-8-3-2-7-18(20)10-11-22(29)24-12-6-14-28-23(30)27-13-5-4-9-21(27)26-28/h2-3,7-8,10-11,16H,4-6,9,12-15H2,1H3,(H,24,29)/b11-10+.
What are the key properties of (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide?
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide has a molecular weight of 453.57 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide is sourced from PubChem (CID 98909473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).