(E)-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide

C20H19N3O2S2 — CID 167900342

IUPAC(E)-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
SMILESCSc1sc(NC(=O)/C=C/c2ccc(OCc3cccnc3)cc2)nc1C
InChIInChI=1S/C20H19N3O2S2/c1-14-19(26-2)27-20(22-14)23-18(24)10-7-15-5-8-17(9-6-15)25-13-16-4-3-11-21-12-16/h3-12H,13H2,1-2H3,(H,22,23,24)/b10-7+
InChIKeyDPOFXFZJGZGPRF-JXMROGBWSA-N
MW397.53 g/mol
LogP4.80
Rot. Bonds7

About (E)-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide

(E)-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 167900342) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is (E)-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
PubChem CID167900342
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name(E)-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
SMILESCSc1sc(NC(=O)/C=C/c2ccc(OCc3cccnc3)cc2)nc1C
InChIInChI=1S/C20H19N3O2S2/c1-14-19(26-2)27-20(22-14)23-18(24)10-7-15-5-8-17(9-6-15)25-13-16-4-3-11-21-12-16/h3-12H,13H2,1-2H3,(H,22,23,24)/b10-7+
InChIKeyDPOFXFZJGZGPRF-JXMROGBWSA-N
XLogP4.80
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 55784983
ethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate
CID 39471203
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 1191389
2,4-difluoro-5-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 56570754
methyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate
CID 76878914
N-(4-methylcyclohexyl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 72689163
(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108767875
3-[4-[(4-methylphenyl)methoxy]phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 5077526
(E)-N-[1-(4-chlorophenyl)ethyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 42950724
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 53268809
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 4187510
(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide
CID 56532567

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide (CID 167900342) is (E)-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide is CSc1sc(NC(=O)/C=C/c2ccc(OCc3cccnc3)cc2)nc1C.
What is the InChIKey of (E)-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide?
The InChIKey is DPOFXFZJGZGPRF-JXMROGBWSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-14-19(26-2)27-20(22-14)23-18(24)10-7-15-5-8-17(9-6-15)25-13-16-4-3-11-21-12-16/h3-12H,13H2,1-2H3,(H,22,23,24)/b10-7+.
What are the key properties of (E)-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide?
(E)-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide has a molecular weight of 397.53 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 167900342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).