(2-hydroxy-2-bicyclo[2.2.1]heptanyl)-(7-methyl-1,4-thiazepan-4-yl)methanone

C14H23NO2S — CID 138014027

IUPAC(2-hydroxy-2-bicyclo[2.2.1]heptanyl)-(7-methyl-1,4-thiazepan-4-yl)methanone
SMILESCC1CCN(C(=O)C2(O)CC3CCC2C3)CCS1
InChIInChI=1S/C14H23NO2S/c1-10-4-5-15(6-7-18-10)13(16)14(17)9-11-2-3-12(14)8-11/h10-12,17H,2-9H2,1H3
InChIKeyODCHPEQVUDPLMB-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.89
Rot. Bonds1

About (2-hydroxy-2-bicyclo[2.2.1]heptanyl)-(7-methyl-1,4-thiazepan-4-yl)methanone

(2-hydroxy-2-bicyclo[2.2.1]heptanyl)-(7-methyl-1,4-thiazepan-4-yl)methanone (PubChem CID 138014027) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is (2-hydroxy-2-bicyclo[2.2.1]heptanyl)-(7-methyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(2-hydroxy-2-bicyclo[2.2.1]heptanyl)-(7-methyl-1,4-thiazepan-4-yl)methanone
PubChem CID138014027
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name(2-hydroxy-2-bicyclo[2.2.1]heptanyl)-(7-methyl-1,4-thiazepan-4-yl)methanone
SMILESCC1CCN(C(=O)C2(O)CC3CCC2C3)CCS1
InChIInChI=1S/C14H23NO2S/c1-10-4-5-15(6-7-18-10)13(16)14(17)9-11-2-3-12(14)8-11/h10-12,17H,2-9H2,1H3
InChIKeyODCHPEQVUDPLMB-UHFFFAOYSA-N
XLogP1.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-bicyclo[2.2.1]heptanyl)-(7-methyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (2-hydroxy-2-bicyclo[2.2.1]heptanyl)-(7-methyl-1,4-thiazepan-4-yl)methanone (CID 138014027) is (2-hydroxy-2-bicyclo[2.2.1]heptanyl)-(7-methyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (2-hydroxy-2-bicyclo[2.2.1]heptanyl)-(7-methyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (2-hydroxy-2-bicyclo[2.2.1]heptanyl)-(7-methyl-1,4-thiazepan-4-yl)methanone is CC1CCN(C(=O)C2(O)CC3CCC2C3)CCS1.
What is the InChIKey of (2-hydroxy-2-bicyclo[2.2.1]heptanyl)-(7-methyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is ODCHPEQVUDPLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-10-4-5-15(6-7-18-10)13(16)14(17)9-11-2-3-12(14)8-11/h10-12,17H,2-9H2,1H3.
What are the key properties of (2-hydroxy-2-bicyclo[2.2.1]heptanyl)-(7-methyl-1,4-thiazepan-4-yl)methanone?
(2-hydroxy-2-bicyclo[2.2.1]heptanyl)-(7-methyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 269.41 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-bicyclo[2.2.1]heptanyl)-(7-methyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 138014027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).