(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[1-(3-methylbutyl)pyrrolidin-2-yl]thiophen-2-yl]methanone

C18H28N2O3S2 — CID 45249650

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[1-(3-methylbutyl)pyrrolidin-2-yl]thiophen-2-yl]methanone
SMILESCC(C)CCN1CCCC1c1ccc(C(=O)N2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C18H28N2O3S2/c1-14(2)7-9-19-8-3-4-15(19)16-5-6-17(24-16)18(21)20-10-12-25(22,23)13-11-20/h5-6,14-15H,3-4,7-13H2,1-2H3
InChIKeyCIMVBRLBGAAONU-UHFFFAOYSA-N
MW384.57 g/mol
LogP2.80
Rot. Bonds5

About (1,1-dioxo-1,4-thiazinan-4-yl)-[5-[1-(3-methylbutyl)pyrrolidin-2-yl]thiophen-2-yl]methanone

(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[1-(3-methylbutyl)pyrrolidin-2-yl]thiophen-2-yl]methanone (PubChem CID 45249650) has the molecular formula C18H28N2O3S2 and a molecular weight of 384.57 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[5-[1-(3-methylbutyl)pyrrolidin-2-yl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[1-(3-methylbutyl)pyrrolidin-2-yl]thiophen-2-yl]methanone
PubChem CID45249650
Molecular FormulaC18H28N2O3S2
Molecular Weight384.57 g/mol
Exact Mass384.15
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[1-(3-methylbutyl)pyrrolidin-2-yl]thiophen-2-yl]methanone
SMILESCC(C)CCN1CCCC1c1ccc(C(=O)N2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C18H28N2O3S2/c1-14(2)7-9-19-8-3-4-15(19)16-5-6-17(24-16)18(21)20-10-12-25(22,23)13-11-20/h5-6,14-15H,3-4,7-13H2,1-2H3
InChIKeyCIMVBRLBGAAONU-UHFFFAOYSA-N
XLogP2.80
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[5-[1-(3-methylbutyl)pyrrolidin-2-yl]thiophen-2-yl]methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[5-[1-(3-methylbutyl)pyrrolidin-2-yl]thiophen-2-yl]methanone (CID 45249650) is (1,1-dioxo-1,4-thiazinan-4-yl)-[5-[1-(3-methylbutyl)pyrrolidin-2-yl]thiophen-2-yl]methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-[5-[1-(3-methylbutyl)pyrrolidin-2-yl]thiophen-2-yl]methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-[5-[1-(3-methylbutyl)pyrrolidin-2-yl]thiophen-2-yl]methanone is CC(C)CCN1CCCC1c1ccc(C(=O)N2CCS(=O)(=O)CC2)s1.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-[5-[1-(3-methylbutyl)pyrrolidin-2-yl]thiophen-2-yl]methanone?
The InChIKey is CIMVBRLBGAAONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S2/c1-14(2)7-9-19-8-3-4-15(19)16-5-6-17(24-16)18(21)20-10-12-25(22,23)13-11-20/h5-6,14-15H,3-4,7-13H2,1-2H3.
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[5-[1-(3-methylbutyl)pyrrolidin-2-yl]thiophen-2-yl]methanone?
(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[1-(3-methylbutyl)pyrrolidin-2-yl]thiophen-2-yl]methanone has a molecular weight of 384.57 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazinan-4-yl)-[5-[1-(3-methylbutyl)pyrrolidin-2-yl]thiophen-2-yl]methanone is sourced from PubChem (CID 45249650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).