(1S,11R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C17H27N3OS — CID 110199305

IUPAC(1S,11R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCc1ncsc1CN1CCCCCCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C17H27N3OS/c1-13-16(22-12-19-13)11-20-10-5-3-2-4-9-18-17(21)14-7-6-8-15(14)20/h12,14-15H,2-11H2,1H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyAVPCOOIJYDKMQC-CABCVRRESA-N
MW321.49 g/mol
LogP3.11
Rot. Bonds2

About (1S,11R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199305) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is (1S,11R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199305
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name(1S,11R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCc1ncsc1CN1CCCCCCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C17H27N3OS/c1-13-16(22-12-19-13)11-20-10-5-3-2-4-9-18-17(21)14-7-6-8-15(14)20/h12,14-15H,2-11H2,1H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyAVPCOOIJYDKMQC-CABCVRRESA-N
XLogP3.11
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199305) is (1S,11R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one is Cc1ncsc1CN1CCCCCCNC(=O)[C@@H]2CCC[C@@H]21.
What is the InChIKey of (1S,11R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is AVPCOOIJYDKMQC-CABCVRRESA-N. The full InChI is InChI=1S/C17H27N3OS/c1-13-16(22-12-19-13)11-20-10-5-3-2-4-9-18-17(21)14-7-6-8-15(14)20/h12,14-15H,2-11H2,1H3,(H,18,21)/t14-,15+/m1/s1.
What are the key properties of (1S,11R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 321.49 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).