(1S,11R)-2-[(3-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one

C18H28N2O2S — CID 110202339

IUPAC(1S,11R)-2-[(3-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCc1ccsc1CN1CCCOCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H28N2O2S/c1-14-7-12-23-17(14)13-20-9-4-10-22-11-8-19-18(21)15-5-2-3-6-16(15)20/h7,12,15-16H,2-6,8-11,13H2,1H3,(H,19,21)/t15-,16+/m1/s1
InChIKeyIEARAVUGPZEIGL-CVEARBPZSA-N
MW336.50 g/mol
LogP2.95
Rot. Bonds2

About (1S,11R)-2-[(3-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one

(1S,11R)-2-[(3-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110202339) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is (1S,11R)-2-[(3-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-[(3-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110202339
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name(1S,11R)-2-[(3-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCc1ccsc1CN1CCCOCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H28N2O2S/c1-14-7-12-23-17(14)13-20-9-4-10-22-11-8-19-18(21)15-5-2-3-6-16(15)20/h7,12,15-16H,2-6,8-11,13H2,1H3,(H,19,21)/t15-,16+/m1/s1
InChIKeyIEARAVUGPZEIGL-CVEARBPZSA-N
XLogP2.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,11R)-2-[(3-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one with MolForge

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Related Compounds

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{(S)-1-Benzyl-2-oxo-2-[(thiophen-2-ylmethyl)-carbamoyl]-ethyl}-carbamic acid 1-isopropyl-2-methyl-propyl ester
CID 11270375
1-Morpholin-4-yl-2-phenyl-3-(thiophen-3-ylmethylamino)propan-1-one
CID 72022523
N-Tert-butyl-2-[N-(2-methoxyethyl)-2-(thiophen-2-ylformamido)acetamido]-2-phenylacetamide
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CID 3235708
N~2~-acetyl-N-{2-[(3-ethoxypropyl)amino]-1-(4-methylphenyl)-2-oxoethyl}-N-(thiophen-2-ylmethyl)glycinamide
CID 4001602
N~2~-acetyl-N-{2-[(3-ethoxypropyl)amino]-2-oxo-1-phenylethyl}-N-(thiophen-2-ylmethyl)glycinamide
CID 4270191
N-(3-ethoxypropyl)-2-phenyl-2-[(thien-2-ylacetyl)amino]acetamide
CID 4386911

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-[(3-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11R)-2-[(3-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one (CID 110202339) is (1S,11R)-2-[(3-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11R)-2-[(3-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11R)-2-[(3-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one is Cc1ccsc1CN1CCCOCCNC(=O)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (1S,11R)-2-[(3-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is IEARAVUGPZEIGL-CVEARBPZSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-14-7-12-23-17(14)13-20-9-4-10-22-11-8-19-18(21)15-5-2-3-6-16(15)20/h7,12,15-16H,2-6,8-11,13H2,1H3,(H,19,21)/t15-,16+/m1/s1.
What are the key properties of (1S,11R)-2-[(3-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
(1S,11R)-2-[(3-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 336.50 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-[(3-methylthiophen-2-yl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110202339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).