tert-butyl 4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxylate

C15H22N2O3S — CID 2795676

IUPACtert-butyl 4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C15H22N2O3S/c1-15(2,3)20-14(19)17-8-5-7-16(9-10-17)13(18)12-6-4-11-21-12/h4,6,11H,5,7-10H2,1-3H3
InChIKeyIORDBNGODLTISU-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.83
Rot. Bonds1

About tert-butyl 4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 2795676) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is tert-butyl 4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID2795676
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Nametert-butyl 4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C15H22N2O3S/c1-15(2,3)20-14(19)17-8-5-7-16(9-10-17)13(18)12-6-4-11-21-12/h4,6,11H,5,7-10H2,1-3H3
InChIKeyIORDBNGODLTISU-UHFFFAOYSA-N
XLogP2.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxylate (CID 2795676) is tert-butyl 4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)c2cccs2)CC1.
What is the InChIKey of tert-butyl 4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is IORDBNGODLTISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-15(2,3)20-14(19)17-8-5-7-16(9-10-17)13(18)12-6-4-11-21-12/h4,6,11H,5,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 2795676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).