(1S,11R)-9-methyl-2-(thiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C18H26N2O2S — CID 110199357

IUPAC(1S,11R)-9-methyl-2-(thiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCN1CCCCCCN(C(=O)c2cccs2)[C@H]2CCC[C@H]2C1=O
InChIInChI=1S/C18H26N2O2S/c1-19-11-4-2-3-5-12-20(18(22)16-10-7-13-23-16)15-9-6-8-14(15)17(19)21/h7,10,13-15H,2-6,8-9,11-12H2,1H3/t14-,15+/m1/s1
InChIKeyIMTABTDBVHBHTM-CABCVRRESA-N
MW334.48 g/mol
LogP3.39
Rot. Bonds1

About (1S,11R)-9-methyl-2-(thiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-9-methyl-2-(thiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199357) has the molecular formula C18H26N2O2S and a molecular weight of 334.48 g/mol. Its IUPAC name is (1S,11R)-9-methyl-2-(thiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-9-methyl-2-(thiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199357
Molecular FormulaC18H26N2O2S
Molecular Weight334.48 g/mol
Exact Mass334.17
IUPAC Name(1S,11R)-9-methyl-2-(thiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCN1CCCCCCN(C(=O)c2cccs2)[C@H]2CCC[C@H]2C1=O
InChIInChI=1S/C18H26N2O2S/c1-19-11-4-2-3-5-12-20(18(22)16-10-7-13-23-16)15-9-6-8-14(15)17(19)21/h7,10,13-15H,2-6,8-9,11-12H2,1H3/t14-,15+/m1/s1
InChIKeyIMTABTDBVHBHTM-CABCVRRESA-N
XLogP3.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-9-methyl-2-(thiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-9-methyl-2-(thiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199357) is (1S,11R)-9-methyl-2-(thiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-9-methyl-2-(thiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-9-methyl-2-(thiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is CN1CCCCCCN(C(=O)c2cccs2)[C@H]2CCC[C@H]2C1=O.
What is the InChIKey of (1S,11R)-9-methyl-2-(thiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is IMTABTDBVHBHTM-CABCVRRESA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-19-11-4-2-3-5-12-20(18(22)16-10-7-13-23-16)15-9-6-8-14(15)17(19)21/h7,10,13-15H,2-6,8-9,11-12H2,1H3/t14-,15+/m1/s1.
What are the key properties of (1S,11R)-9-methyl-2-(thiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-9-methyl-2-(thiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 334.48 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-9-methyl-2-(thiophene-2-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).