(1S,5R)-3-[(5-cyclohexylthiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

C19H28N2OS — CID 74237134

IUPAC(1S,5R)-3-[(5-cyclohexylthiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@H]2CCC[C@@H]1CN(Cc1ccc(C3CCCCC3)s1)C2
InChIInChI=1S/C19H28N2OS/c22-19-15-7-4-8-16(20-19)12-21(11-15)13-17-9-10-18(23-17)14-5-2-1-3-6-14/h9-10,14-16H,1-8,11-13H2,(H,20,22)/t15-,16+/m1/s1
InChIKeyLUQWSUOPMJSIHP-CVEARBPZSA-N
MW332.51 g/mol
LogP3.90
Rot. Bonds3

About (1S,5R)-3-[(5-cyclohexylthiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-3-[(5-cyclohexylthiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 74237134) has the molecular formula C19H28N2OS and a molecular weight of 332.51 g/mol. Its IUPAC name is (1S,5R)-3-[(5-cyclohexylthiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-3-[(5-cyclohexylthiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID74237134
Molecular FormulaC19H28N2OS
Molecular Weight332.51 g/mol
Exact Mass332.19
IUPAC Name(1S,5R)-3-[(5-cyclohexylthiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@H]2CCC[C@@H]1CN(Cc1ccc(C3CCCCC3)s1)C2
InChIInChI=1S/C19H28N2OS/c22-19-15-7-4-8-16(20-19)12-21(11-15)13-17-9-10-18(23-17)14-5-2-1-3-6-14/h9-10,14-16H,1-8,11-13H2,(H,20,22)/t15-,16+/m1/s1
InChIKeyLUQWSUOPMJSIHP-CVEARBPZSA-N
XLogP3.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(5-cyclohexylthiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-3-[(5-cyclohexylthiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one (CID 74237134) is (1S,5R)-3-[(5-cyclohexylthiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-3-[(5-cyclohexylthiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-3-[(5-cyclohexylthiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@H]2CCC[C@@H]1CN(Cc1ccc(C3CCCCC3)s1)C2.
What is the InChIKey of (1S,5R)-3-[(5-cyclohexylthiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is LUQWSUOPMJSIHP-CVEARBPZSA-N. The full InChI is InChI=1S/C19H28N2OS/c22-19-15-7-4-8-16(20-19)12-21(11-15)13-17-9-10-18(23-17)14-5-2-1-3-6-14/h9-10,14-16H,1-8,11-13H2,(H,20,22)/t15-,16+/m1/s1.
What are the key properties of (1S,5R)-3-[(5-cyclohexylthiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-3-[(5-cyclohexylthiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 332.51 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(5-cyclohexylthiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 74237134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).