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

C19H30N2OS — CID 110199405

IUPAC(1S,11R)-9-methyl-2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCc1ccsc1CN1CCCCCCN(C)C(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C19H30N2OS/c1-15-10-13-23-18(15)14-21-12-6-4-3-5-11-20(2)19(22)16-8-7-9-17(16)21/h10,13,16-17H,3-9,11-12,14H2,1-2H3/t16-,17+/m1/s1
InChIKeyKRNGXSLHWFAEMM-SJORKVTESA-N
MW334.53 g/mol
LogP4.06
Rot. Bonds2

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

(1S,11R)-9-methyl-2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199405) has the molecular formula C19H30N2OS and a molecular weight of 334.53 g/mol. Its IUPAC name is (1S,11R)-9-methyl-2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-9-methyl-2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199405
Molecular FormulaC19H30N2OS
Molecular Weight334.53 g/mol
Exact Mass334.21
IUPAC Name(1S,11R)-9-methyl-2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCc1ccsc1CN1CCCCCCN(C)C(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C19H30N2OS/c1-15-10-13-23-18(15)14-21-12-6-4-3-5-11-20(2)19(22)16-8-7-9-17(16)21/h10,13,16-17H,3-9,11-12,14H2,1-2H3/t16-,17+/m1/s1
InChIKeyKRNGXSLHWFAEMM-SJORKVTESA-N
XLogP4.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 54.06
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-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-9-methyl-2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199405) is (1S,11R)-9-methyl-2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-9-methyl-2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-9-methyl-2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one is Cc1ccsc1CN1CCCCCCN(C)C(=O)[C@@H]2CCC[C@@H]21.
What is the InChIKey of (1S,11R)-9-methyl-2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is KRNGXSLHWFAEMM-SJORKVTESA-N. The full InChI is InChI=1S/C19H30N2OS/c1-15-10-13-23-18(15)14-21-12-6-4-3-5-11-20(2)19(22)16-8-7-9-17(16)21/h10,13,16-17H,3-9,11-12,14H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of (1S,11R)-9-methyl-2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-9-methyl-2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 334.53 g/mol, XLogP of 4.06, 2 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-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).