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

C18H20N4O2S — CID 98129984

IUPAC11-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
SMILESCc1oc2c(c1C(=O)N[C@H](c1cccs1)C(C)C)C1=NCCN1C=N2
InChIInChI=1S/C18H20N4O2S/c1-10(2)15(12-5-4-8-25-12)21-17(23)13-11(3)24-18-14(13)16-19-6-7-22(16)9-20-18/h4-5,8-10,15H,6-7H2,1-3H3,(H,21,23)/t15-/m0/s1
InChIKeyMWKXJUSBCQXSMV-HNNXBMFYSA-N
MW356.45 g/mol
LogP3.51
Rot. Bonds4

About 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

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 (PubChem CID 98129984) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID98129984
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name11-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
SMILESCc1oc2c(c1C(=O)N[C@H](c1cccs1)C(C)C)C1=NCCN1C=N2
InChIInChI=1S/C18H20N4O2S/c1-10(2)15(12-5-4-8-25-12)21-17(23)13-11(3)24-18-14(13)16-19-6-7-22(16)9-20-18/h4-5,8-10,15H,6-7H2,1-3H3,(H,21,23)/t15-/m0/s1
InChIKeyMWKXJUSBCQXSMV-HNNXBMFYSA-N
XLogP3.51
TPSA70.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1oc2c(c1C(=O)N[C@H](c1cccs1)C(C)C)C1=NCCN1C=N2.
What is the InChIKey of 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?
The InChIKey is MWKXJUSBCQXSMV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-10(2)15(12-5-4-8-25-12)21-17(23)13-11(3)24-18-14(13)16-19-6-7-22(16)9-20-18/h4-5,8-10,15H,6-7H2,1-3H3,(H,21,23)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 356.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98129984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).