(6-cyclopentyloxy-3-pyridinyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

C20H24N2O4S2 — CID 121191611

IUPAC(6-cyclopentyloxy-3-pyridinyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1ccc(OC2CCCC2)nc1)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C20H24N2O4S2/c23-20(15-7-8-19(21-14-15)26-16-4-1-2-5-16)22-10-9-18(17-6-3-12-27-17)28(24,25)13-11-22/h3,6-8,12,14,16,18H,1-2,4-5,9-11,13H2
InChIKeyUUHXUGXZWSPYAV-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.47
Rot. Bonds4

About (6-cyclopentyloxy-3-pyridinyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

(6-cyclopentyloxy-3-pyridinyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (PubChem CID 121191611) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is (6-cyclopentyloxy-3-pyridinyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(6-cyclopentyloxy-3-pyridinyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
PubChem CID121191611
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Name(6-cyclopentyloxy-3-pyridinyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1ccc(OC2CCCC2)nc1)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C20H24N2O4S2/c23-20(15-7-8-19(21-14-15)26-16-4-1-2-5-16)22-10-9-18(17-6-3-12-27-17)28(24,25)13-11-22/h3,6-8,12,14,16,18H,1-2,4-5,9-11,13H2
InChIKeyUUHXUGXZWSPYAV-UHFFFAOYSA-N
XLogP3.47
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6-cyclopentyloxy-3-pyridinyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(6-cyclopentyloxy-3-pyridinyl)methanone
CID 121021621
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(1H-pyrazol-4-yl)methanone
CID 119104309
(3,4-dimethoxyphenyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191385
methyl 4-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carbonyl]benzoate
CID 129356872
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191419
1,3-benzothiazol-6-yl-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191329
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-propylphenyl)methanone
CID 121191635
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 121191456
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-methylphenyl)methanone
CID 121191372
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-fluoro-4-pyridinyl)methanone
CID 121021492
[(1S)-cyclohex-3-en-1-yl]-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone
CID 129357536
(5-bromofuran-2-yl)-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone
CID 129357123

Frequently Asked Questions

What is the IUPAC name of (6-cyclopentyloxy-3-pyridinyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (6-cyclopentyloxy-3-pyridinyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (CID 121191611) is (6-cyclopentyloxy-3-pyridinyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (6-cyclopentyloxy-3-pyridinyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (6-cyclopentyloxy-3-pyridinyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is O=C(c1ccc(OC2CCCC2)nc1)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of (6-cyclopentyloxy-3-pyridinyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The InChIKey is UUHXUGXZWSPYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c23-20(15-7-8-19(21-14-15)26-16-4-1-2-5-16)22-10-9-18(17-6-3-12-27-17)28(24,25)13-11-22/h3,6-8,12,14,16,18H,1-2,4-5,9-11,13H2.
What are the key properties of (6-cyclopentyloxy-3-pyridinyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
(6-cyclopentyloxy-3-pyridinyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone has a molecular weight of 420.56 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyclopentyloxy-3-pyridinyl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 121191611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).