1-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one

C13H17N3O3S — CID 90632446

IUPAC1-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one
SMILESO=C1NCCN1C(=O)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C13H17N3O3S/c17-12-14-4-6-16(12)13(18)15-5-3-11(20-9-7-15)10-2-1-8-19-10/h1-2,8,11H,3-7,9H2,(H,14,17)
InChIKeyBEJCQRGZNLBVHD-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.90
Rot. Bonds1

About 1-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one

1-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one (PubChem CID 90632446) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one
PubChem CID90632446
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name1-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one
SMILESO=C1NCCN1C(=O)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C13H17N3O3S/c17-12-14-4-6-16(12)13(18)15-5-3-11(20-9-7-15)10-2-1-8-19-10/h1-2,8,11H,3-7,9H2,(H,14,17)
InChIKeyBEJCQRGZNLBVHD-UHFFFAOYSA-N
XLogP1.90
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(7R)-7-(2-chlorophenyl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one
CID 99878706
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one
CID 99878802
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one
CID 90632272
oxan-4-yl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632364
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
CID 99878807
tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632266
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-iodophenyl)methanone
CID 90632143
[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 124671090
7-(furan-2-yl)-N-propyl-1,4-thiazepane-4-carboxamide
CID 90632439
(5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878861
N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 90632280
2-(4-fluorophenyl)sulfanyl-1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
CID 99878893

Frequently Asked Questions

What is the IUPAC name of 1-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one?
The IUPAC name of 1-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one (CID 90632446) is 1-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one.
What is the SMILES notation for 1-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one?
The canonical SMILES for 1-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one is O=C1NCCN1C(=O)N1CCSC(c2ccco2)CC1.
What is the InChIKey of 1-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one?
The InChIKey is BEJCQRGZNLBVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c17-12-14-4-6-16(12)13(18)15-5-3-11(20-9-7-15)10-2-1-8-19-10/h1-2,8,11H,3-7,9H2,(H,14,17).
What are the key properties of 1-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one?
1-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one has a molecular weight of 295.36 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one is sourced from PubChem (CID 90632446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).