(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylpiperidin-1-yl)methanone

C17H21N3OS — CID 23971353

IUPAC(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2sc3nc4c(cc3c2N)CCC4)CC1
InChIInChI=1S/C17H21N3OS/c1-10-5-7-20(8-6-10)17(21)15-14(18)12-9-11-3-2-4-13(11)19-16(12)22-15/h9-10H,2-8,18H2,1H3
InChIKeyXTRBPOXPRRPSMZ-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.24
Rot. Bonds1

About (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylpiperidin-1-yl)methanone

(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylpiperidin-1-yl)methanone (PubChem CID 23971353) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylpiperidin-1-yl)methanone
PubChem CID23971353
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2sc3nc4c(cc3c2N)CCC4)CC1
InChIInChI=1S/C17H21N3OS/c1-10-5-7-20(8-6-10)17(21)15-14(18)12-9-11-3-2-4-13(11)19-16(12)22-15/h9-10H,2-8,18H2,1H3
InChIKeyXTRBPOXPRRPSMZ-UHFFFAOYSA-N
XLogP3.24
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylpiperidin-1-yl)methanone (CID 23971353) is (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2sc3nc4c(cc3c2N)CCC4)CC1.
What is the InChIKey of (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylpiperidin-1-yl)methanone?
The InChIKey is XTRBPOXPRRPSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-10-5-7-20(8-6-10)17(21)15-14(18)12-9-11-3-2-4-13(11)19-16(12)22-15/h9-10H,2-8,18H2,1H3.
What are the key properties of (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylpiperidin-1-yl)methanone?
(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylpiperidin-1-yl)methanone has a molecular weight of 315.44 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 23971353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).