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

C18H29N3OS — CID 110199407

IUPAC(1S,11R)-9-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCc1ncsc1CN1CCCCCCN(C)C(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C18H29N3OS/c1-14-17(23-13-19-14)12-21-11-6-4-3-5-10-20(2)18(22)15-8-7-9-16(15)21/h13,15-16H,3-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyGCNRPPNVQAOFKE-CVEARBPZSA-N
MW335.52 g/mol
LogP3.45
Rot. Bonds2

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

(1S,11R)-9-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199407) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is (1S,11R)-9-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-9-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199407
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name(1S,11R)-9-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCc1ncsc1CN1CCCCCCN(C)C(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C18H29N3OS/c1-14-17(23-13-19-14)12-21-11-6-4-3-5-10-20(2)18(22)15-8-7-9-16(15)21/h13,15-16H,3-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyGCNRPPNVQAOFKE-CVEARBPZSA-N
XLogP3.45
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-9-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-9-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199407) is (1S,11R)-9-methyl-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)-9-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-9-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one is Cc1ncsc1CN1CCCCCCN(C)C(=O)[C@@H]2CCC[C@@H]21.
What is the InChIKey of (1S,11R)-9-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is GCNRPPNVQAOFKE-CVEARBPZSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-14-17(23-13-19-14)12-21-11-6-4-3-5-10-20(2)18(22)15-8-7-9-16(15)21/h13,15-16H,3-12H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (1S,11R)-9-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-9-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 335.52 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-9-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).