(1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C18H27N3O2S — CID 110199273

IUPAC(1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCc1nc(C)c(C(=O)N2CCCCCCNC(=O)[C@@H]3CCC[C@@H]32)s1
InChIInChI=1S/C18H27N3O2S/c1-12-16(24-13(2)20-12)18(23)21-11-6-4-3-5-10-19-17(22)14-8-7-9-15(14)21/h14-15H,3-11H2,1-2H3,(H,19,22)/t14-,15+/m1/s1
InChIKeyLGYPEXSAQAOFCJ-CABCVRRESA-N
MW349.50 g/mol
LogP3.06
Rot. Bonds1

About (1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199273) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is (1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199273
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name(1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCc1nc(C)c(C(=O)N2CCCCCCNC(=O)[C@@H]3CCC[C@@H]32)s1
InChIInChI=1S/C18H27N3O2S/c1-12-16(24-13(2)20-12)18(23)21-11-6-4-3-5-10-19-17(22)14-8-7-9-15(14)21/h14-15H,3-11H2,1-2H3,(H,19,22)/t14-,15+/m1/s1
InChIKeyLGYPEXSAQAOFCJ-CABCVRRESA-N
XLogP3.06
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199273) is (1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is Cc1nc(C)c(C(=O)N2CCCCCCNC(=O)[C@@H]3CCC[C@@H]32)s1.
What is the InChIKey of (1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is LGYPEXSAQAOFCJ-CABCVRRESA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-12-16(24-13(2)20-12)18(23)21-11-6-4-3-5-10-19-17(22)14-8-7-9-15(14)21/h14-15H,3-11H2,1-2H3,(H,19,22)/t14-,15+/m1/s1.
What are the key properties of (1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 349.50 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).