(6R)-6-methyl-N-[(4S)-8-oxaspiro[4.5]decan-4-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide

C16H28N2O4S — CID 124875303

IUPAC(6R)-6-methyl-N-[(4S)-8-oxaspiro[4.5]decan-4-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESC[C@@H]1CN(C(=O)N[C@H]2CCCC23CCOCC3)CCS(=O)(=O)C1
InChIInChI=1S/C16H28N2O4S/c1-13-11-18(7-10-23(20,21)12-13)15(19)17-14-3-2-4-16(14)5-8-22-9-6-16/h13-14H,2-12H2,1H3,(H,17,19)/t13-,14+/m1/s1
InChIKeyQHYNWECZUBVWPE-KGLIPLIRSA-N
MW344.48 g/mol
LogP1.41
Rot. Bonds1

About (6R)-6-methyl-N-[(4S)-8-oxaspiro[4.5]decan-4-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide

(6R)-6-methyl-N-[(4S)-8-oxaspiro[4.5]decan-4-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide (PubChem CID 124875303) has the molecular formula C16H28N2O4S and a molecular weight of 344.48 g/mol. Its IUPAC name is (6R)-6-methyl-N-[(4S)-8-oxaspiro[4.5]decan-4-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(6R)-6-methyl-N-[(4S)-8-oxaspiro[4.5]decan-4-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
PubChem CID124875303
Molecular FormulaC16H28N2O4S
Molecular Weight344.48 g/mol
Exact Mass344.18
IUPAC Name(6R)-6-methyl-N-[(4S)-8-oxaspiro[4.5]decan-4-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESC[C@@H]1CN(C(=O)N[C@H]2CCCC23CCOCC3)CCS(=O)(=O)C1
InChIInChI=1S/C16H28N2O4S/c1-13-11-18(7-10-23(20,21)12-13)15(19)17-14-3-2-4-16(14)5-8-22-9-6-16/h13-14H,2-12H2,1H3,(H,17,19)/t13-,14+/m1/s1
InChIKeyQHYNWECZUBVWPE-KGLIPLIRSA-N
XLogP1.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-methyl-N-[(4S)-8-oxaspiro[4.5]decan-4-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of (6R)-6-methyl-N-[(4S)-8-oxaspiro[4.5]decan-4-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide (CID 124875303) is (6R)-6-methyl-N-[(4S)-8-oxaspiro[4.5]decan-4-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (6R)-6-methyl-N-[(4S)-8-oxaspiro[4.5]decan-4-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (6R)-6-methyl-N-[(4S)-8-oxaspiro[4.5]decan-4-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide is C[C@@H]1CN(C(=O)N[C@H]2CCCC23CCOCC3)CCS(=O)(=O)C1.
What is the InChIKey of (6R)-6-methyl-N-[(4S)-8-oxaspiro[4.5]decan-4-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The InChIKey is QHYNWECZUBVWPE-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H28N2O4S/c1-13-11-18(7-10-23(20,21)12-13)15(19)17-14-3-2-4-16(14)5-8-22-9-6-16/h13-14H,2-12H2,1H3,(H,17,19)/t13-,14+/m1/s1.
What are the key properties of (6R)-6-methyl-N-[(4S)-8-oxaspiro[4.5]decan-4-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?
(6R)-6-methyl-N-[(4S)-8-oxaspiro[4.5]decan-4-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide has a molecular weight of 344.48 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-methyl-N-[(4S)-8-oxaspiro[4.5]decan-4-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 124875303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).