11-methyl-N-[(1R)-1-thiophen-2-ylbutyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide

C18H20N4O2S — CID 98129973

IUPAC11-methyl-N-[(1R)-1-thiophen-2-ylbutyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide
SMILESCCC[C@@H](NC(=O)c1c(C)oc2c1C1=NCCN1C=N2)c1cccs1
InChIInChI=1S/C18H20N4O2S/c1-3-5-12(13-6-4-9-25-13)21-17(23)14-11(2)24-18-15(14)16-19-7-8-22(16)10-20-18/h4,6,9-10,12H,3,5,7-8H2,1-2H3,(H,21,23)/t12-/m1/s1
InChIKeySRXNQOJPOHGYIC-GFCCVEGCSA-N
MW356.45 g/mol
LogP3.66
Rot. Bonds5

About 11-methyl-N-[(1R)-1-thiophen-2-ylbutyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide

11-methyl-N-[(1R)-1-thiophen-2-ylbutyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide (PubChem CID 98129973) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 11-methyl-N-[(1R)-1-thiophen-2-ylbutyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide.

Molecular Properties

Compound Name11-methyl-N-[(1R)-1-thiophen-2-ylbutyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide
PubChem CID98129973
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name11-methyl-N-[(1R)-1-thiophen-2-ylbutyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide
SMILESCCC[C@@H](NC(=O)c1c(C)oc2c1C1=NCCN1C=N2)c1cccs1
InChIInChI=1S/C18H20N4O2S/c1-3-5-12(13-6-4-9-25-13)21-17(23)14-11(2)24-18-15(14)16-19-7-8-22(16)10-20-18/h4,6,9-10,12H,3,5,7-8H2,1-2H3,(H,21,23)/t12-/m1/s1
InChIKeySRXNQOJPOHGYIC-GFCCVEGCSA-N
XLogP3.66
TPSA70.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-methyl-N-[(1R)-1-thiophen-2-ylbutyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide with MolForge

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Related Compounds

11-methyl-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide
CID 98129984
11-methyl-N-(1-phenylethyl)-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide
CID 53210235
3,6-dimethyl-4-oxo-N-[(1R)-1-thiophen-2-ylbutyl]furo[2,3-d]pyrimidine-5-carboxamide
CID 95116969
5-bromo-N-(1-thiophen-2-ylbutyl)furan-2-carboxamide
CID 61380869
2-fluoro-6-hydroxy-N-(1-thiophen-2-ylbutyl)benzamide
CID 104917044
6-oxo-N-(1-thiophen-2-ylbutyl)-1H-pyridine-3-carboxamide
CID 61381400
2-methyl-2-piperazin-1-yl-N-(1-thiophen-2-ylbutyl)propanamide
CID 80547520
3-amino-2,6-difluoro-N-(1-thiophen-2-ylbutyl)benzamide
CID 79758784
4-(methylamino)-N-(1-thiophen-2-ylbutyl)benzamide
CID 62173495
3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid
CID 62231148
2,2-difluoro-N-(1-thiophen-2-ylbutyl)acetamide
CID 103515707
6-amino-N-(1-thiophen-2-ylbutyl)pyridazine-3-carboxamide
CID 62161925

Frequently Asked Questions

What is the IUPAC name of 11-methyl-N-[(1R)-1-thiophen-2-ylbutyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide?
The IUPAC name of 11-methyl-N-[(1R)-1-thiophen-2-ylbutyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide (CID 98129973) is 11-methyl-N-[(1R)-1-thiophen-2-ylbutyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide.
What is the SMILES notation for 11-methyl-N-[(1R)-1-thiophen-2-ylbutyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide?
The canonical SMILES for 11-methyl-N-[(1R)-1-thiophen-2-ylbutyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide is CCC[C@@H](NC(=O)c1c(C)oc2c1C1=NCCN1C=N2)c1cccs1.
What is the InChIKey of 11-methyl-N-[(1R)-1-thiophen-2-ylbutyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide?
The InChIKey is SRXNQOJPOHGYIC-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-3-5-12(13-6-4-9-25-13)21-17(23)14-11(2)24-18-15(14)16-19-7-8-22(16)10-20-18/h4,6,9-10,12H,3,5,7-8H2,1-2H3,(H,21,23)/t12-/m1/s1.
What are the key properties of 11-methyl-N-[(1R)-1-thiophen-2-ylbutyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide?
11-methyl-N-[(1R)-1-thiophen-2-ylbutyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide has a molecular weight of 356.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-N-[(1R)-1-thiophen-2-ylbutyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide is sourced from PubChem (CID 98129973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).