(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

C21H27N3O2S — CID 19567517

IUPAC(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2c(C)nn(C)c2C)cc1CN1CCSCC1
InChIInChI=1S/C21H27N3O2S/c1-15-21(16(2)23(3)22-15)19(25)7-5-17-6-8-20(26-4)18(13-17)14-24-9-11-27-12-10-24/h5-8,13H,9-12,14H2,1-4H3/b7-5+
InChIKeyNAVBNQXZHBGANV-FNORWQNLSA-N
MW385.53 g/mol
LogP3.49
Rot. Bonds6

About (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19567517) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19567517
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2c(C)nn(C)c2C)cc1CN1CCSCC1
InChIInChI=1S/C21H27N3O2S/c1-15-21(16(2)23(3)22-15)19(25)7-5-17-6-8-20(26-4)18(13-17)14-24-9-11-27-12-10-24/h5-8,13H,9-12,14H2,1-4H3/b7-5+
InChIKeyNAVBNQXZHBGANV-FNORWQNLSA-N
XLogP3.49
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 19569735
(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541482
(E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567448
(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544447
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 4195981
(E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19555347
(E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19557090
(E)-3-(4-piperidin-1-ylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 60590797
(E)-3-(3,4-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 8830206
(E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543325
(E)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543248
3-(4-propan-2-yloxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 71834442

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (CID 19567517) is (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2c(C)nn(C)c2C)cc1CN1CCSCC1.
What is the InChIKey of (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is NAVBNQXZHBGANV-FNORWQNLSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-15-21(16(2)23(3)22-15)19(25)7-5-17-6-8-20(26-4)18(13-17)14-24-9-11-27-12-10-24/h5-8,13H,9-12,14H2,1-4H3/b7-5+.
What are the key properties of (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 385.53 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19567517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).