3-methoxy-N-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)cyclohexane-1-carboxamide

C17H25N3O2S — CID 110211915

IUPAC3-methoxy-N-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)cyclohexane-1-carboxamide
SMILESCOC1CCCC(C(=O)Nc2nc3c(s2)C2CCC(C3)N2C)C1
InChIInChI=1S/C17H25N3O2S/c1-20-11-6-7-14(20)15-13(9-11)18-17(23-15)19-16(21)10-4-3-5-12(8-10)22-2/h10-12,14H,3-9H2,1-2H3,(H,18,19,21)
InChIKeyHVSGHHYDGVBSCP-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.98
Rot. Bonds3

About 3-methoxy-N-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)cyclohexane-1-carboxamide

3-methoxy-N-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)cyclohexane-1-carboxamide (PubChem CID 110211915) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 3-methoxy-N-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-methoxy-N-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)cyclohexane-1-carboxamide
PubChem CID110211915
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name3-methoxy-N-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)cyclohexane-1-carboxamide
SMILESCOC1CCCC(C(=O)Nc2nc3c(s2)C2CCC(C3)N2C)C1
InChIInChI=1S/C17H25N3O2S/c1-20-11-6-7-14(20)15-13(9-11)18-17(23-15)19-16(21)10-4-3-5-12(8-10)22-2/h10-12,14H,3-9H2,1-2H3,(H,18,19,21)
InChIKeyHVSGHHYDGVBSCP-UHFFFAOYSA-N
XLogP2.98
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)cyclohexane-1-carboxamide?
The IUPAC name of 3-methoxy-N-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)cyclohexane-1-carboxamide (CID 110211915) is 3-methoxy-N-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 3-methoxy-N-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 3-methoxy-N-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)cyclohexane-1-carboxamide is COC1CCCC(C(=O)Nc2nc3c(s2)C2CCC(C3)N2C)C1.
What is the InChIKey of 3-methoxy-N-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)cyclohexane-1-carboxamide?
The InChIKey is HVSGHHYDGVBSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-20-11-6-7-14(20)15-13(9-11)18-17(23-15)19-16(21)10-4-3-5-12(8-10)22-2/h10-12,14H,3-9H2,1-2H3,(H,18,19,21).
What are the key properties of 3-methoxy-N-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)cyclohexane-1-carboxamide?
3-methoxy-N-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)cyclohexane-1-carboxamide has a molecular weight of 335.47 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 110211915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).