methyl (2R)-4-[(E)-3-[4-(azepan-1-yl)phenyl]prop-2-enoyl]thiomorpholine-2-carboxylate

C21H28N2O3S — CID 9271275

IUPACmethyl (2R)-4-[(E)-3-[4-(azepan-1-yl)phenyl]prop-2-enoyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)/C=C/c2ccc(N3CCCCCC3)cc2)CCS1
InChIInChI=1S/C21H28N2O3S/c1-26-21(25)19-16-23(14-15-27-19)20(24)11-8-17-6-9-18(10-7-17)22-12-4-2-3-5-13-22/h6-11,19H,2-5,12-16H2,1H3/b11-8+/t19-/m1/s1
InChIKeyVAGZCCLPMWPZTJ-UFUQCMIWSA-N
MW388.53 g/mol
LogP3.20
Rot. Bonds4

About methyl (2R)-4-[(E)-3-[4-(azepan-1-yl)phenyl]prop-2-enoyl]thiomorpholine-2-carboxylate

methyl (2R)-4-[(E)-3-[4-(azepan-1-yl)phenyl]prop-2-enoyl]thiomorpholine-2-carboxylate (PubChem CID 9271275) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is methyl (2R)-4-[(E)-3-[4-(azepan-1-yl)phenyl]prop-2-enoyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[(E)-3-[4-(azepan-1-yl)phenyl]prop-2-enoyl]thiomorpholine-2-carboxylate
PubChem CID9271275
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Namemethyl (2R)-4-[(E)-3-[4-(azepan-1-yl)phenyl]prop-2-enoyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)/C=C/c2ccc(N3CCCCCC3)cc2)CCS1
InChIInChI=1S/C21H28N2O3S/c1-26-21(25)19-16-23(14-15-27-19)20(24)11-8-17-6-9-18(10-7-17)22-12-4-2-3-5-13-22/h6-11,19H,2-5,12-16H2,1H3/b11-8+/t19-/m1/s1
InChIKeyVAGZCCLPMWPZTJ-UFUQCMIWSA-N
XLogP3.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]thiomorpholine-2-carboxylate
CID 9084195
(E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one
CID 17418117
methyl (2S)-4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]thiomorpholine-2-carboxylate
CID 9084231
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 24705129
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
methyl (E)-4-[4-(azepan-1-yl)phenyl]but-3-enoate
CID 66634662
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
methyl 4-[(4-methylphenyl)carbamoyl]thiomorpholine-2-carboxylate
CID 4798571
4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 129009152
methyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919453
(E)-1-(3-methylpiperazin-1-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 122147835
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[(E)-3-[4-(azepan-1-yl)phenyl]prop-2-enoyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2R)-4-[(E)-3-[4-(azepan-1-yl)phenyl]prop-2-enoyl]thiomorpholine-2-carboxylate (CID 9271275) is methyl (2R)-4-[(E)-3-[4-(azepan-1-yl)phenyl]prop-2-enoyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[(E)-3-[4-(azepan-1-yl)phenyl]prop-2-enoyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[(E)-3-[4-(azepan-1-yl)phenyl]prop-2-enoyl]thiomorpholine-2-carboxylate is COC(=O)[C@H]1CN(C(=O)/C=C/c2ccc(N3CCCCCC3)cc2)CCS1.
What is the InChIKey of methyl (2R)-4-[(E)-3-[4-(azepan-1-yl)phenyl]prop-2-enoyl]thiomorpholine-2-carboxylate?
The InChIKey is VAGZCCLPMWPZTJ-UFUQCMIWSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-26-21(25)19-16-23(14-15-27-19)20(24)11-8-17-6-9-18(10-7-17)22-12-4-2-3-5-13-22/h6-11,19H,2-5,12-16H2,1H3/b11-8+/t19-/m1/s1.
What are the key properties of methyl (2R)-4-[(E)-3-[4-(azepan-1-yl)phenyl]prop-2-enoyl]thiomorpholine-2-carboxylate?
methyl (2R)-4-[(E)-3-[4-(azepan-1-yl)phenyl]prop-2-enoyl]thiomorpholine-2-carboxylate has a molecular weight of 388.53 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[(E)-3-[4-(azepan-1-yl)phenyl]prop-2-enoyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 9271275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).