tert-butyl 4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepane-1-carboxylate

C17H24N2O3S — CID 95752769

IUPACtert-butyl 4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)/C=C/c2cccs2)CC1
InChIInChI=1S/C17H24N2O3S/c1-17(2,3)22-16(21)19-10-5-9-18(11-12-19)15(20)8-7-14-6-4-13-23-14/h4,6-8,13H,5,9-12H2,1-3H3/b8-7+
InChIKeyFNHADETVPWZCOQ-BQYQJAHWSA-N
MW336.46 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl 4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepane-1-carboxylate (PubChem CID 95752769) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepane-1-carboxylate
PubChem CID95752769
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Nametert-butyl 4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)/C=C/c2cccs2)CC1
InChIInChI=1S/C17H24N2O3S/c1-17(2,3)22-16(21)19-10-5-9-18(11-12-19)15(20)8-7-14-6-4-13-23-14/h4,6-8,13H,5,9-12H2,1-3H3/b8-7+
InChIKeyFNHADETVPWZCOQ-BQYQJAHWSA-N
XLogP3.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.23
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

3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452
1-(4-cyclopropylidenepiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 171137202
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 134029930
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
(Z)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 2169714
(E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 70848789
tert-butyl 4-(1-thiophen-2-ylethyl)piperazine-1-carboxylate
CID 71633459
(E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 78801518
tert-butyl 4-(thiophen-2-ylcarbamoyl)piperazine-1-carboxylate
CID 108889284
tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 85437217
(E)-1-[4-(oxolan-3-yl)-1,4-diazepan-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 134161747

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepane-1-carboxylate (CID 95752769) is tert-butyl 4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)/C=C/c2cccs2)CC1.
What is the InChIKey of tert-butyl 4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is FNHADETVPWZCOQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-17(2,3)22-16(21)19-10-5-9-18(11-12-19)15(20)8-7-14-6-4-13-23-14/h4,6-8,13H,5,9-12H2,1-3H3/b8-7+.
What are the key properties of tert-butyl 4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 336.46 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 95752769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).