(E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide

C22H31NO4S — CID 42944061

IUPAC(E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H31NO4S/c1-22(2,3)18-9-6-17(7-10-18)8-11-21(24)23(15-20-5-4-13-27-20)19-12-14-28(25,26)16-19/h6-11,19-20H,4-5,12-16H2,1-3H3/b11-8+
InChIKeyBDQDXQOSLMNANK-DHZHZOJOSA-N
MW405.56 g/mol
LogP3.19
Rot. Bonds5

About (E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide

(E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 42944061) has the molecular formula C22H31NO4S and a molecular weight of 405.56 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID42944061
Molecular FormulaC22H31NO4S
Molecular Weight405.56 g/mol
Exact Mass405.20
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H31NO4S/c1-22(2,3)18-9-6-17(7-10-18)8-11-21(24)23(15-20-5-4-13-27-20)19-12-14-28(25,26)16-19/h6-11,19-20H,4-5,12-16H2,1-3H3/b11-8+
InChIKeyBDQDXQOSLMNANK-DHZHZOJOSA-N
XLogP3.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 42940040
(E)-N-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 2045077
2-[cyclohexyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409966
3-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 95150130
(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 46426344
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-4-propan-2-yloxybenzamide
CID 52533672
cis-(1R,2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2S)-oxolan-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125119750
(E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 6224010
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4-phenoxybenzamide
CID 8019925
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449873
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449872
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(3-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 55648932

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 42944061) is (E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide is CC(C)(C)c1ccc(/C=C/C(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is BDQDXQOSLMNANK-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H31NO4S/c1-22(2,3)18-9-6-17(7-10-18)8-11-21(24)23(15-20-5-4-13-27-20)19-12-14-28(25,26)16-19/h6-11,19-20H,4-5,12-16H2,1-3H3/b11-8+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 405.56 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 42944061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).