N-[2-[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]methanesulfonamide

C19H25N7O2S — CID 53341463

IUPACN-[2-[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIInChI=1S/C19H25N7O2S/c1-29(27,28)23-9-4-17-24-16-13-22-19-15(3-8-21-19)18(16)26(17)14-5-11-25(12-6-14)10-2-7-20/h3,8,13-14,23H,2,4-6,9-12H2,1H3,(H,21,22)
InChIKeyKVZYKVBUDWHPDM-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.55
Rot. Bonds7

About N-[2-[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]methanesulfonamide

N-[2-[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]methanesulfonamide (PubChem CID 53341463) has the molecular formula C19H25N7O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[2-[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]methanesulfonamide
PubChem CID53341463
Molecular FormulaC19H25N7O2S
Molecular Weight415.52 g/mol
Exact Mass415.18
IUPAC NameN-[2-[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIInChI=1S/C19H25N7O2S/c1-29(27,28)23-9-4-17-24-16-13-22-19-15(3-8-21-19)18(16)26(17)14-5-11-25(12-6-14)10-2-7-20/h3,8,13-14,23H,2,4-6,9-12H2,1H3,(H,21,22)
InChIKeyKVZYKVBUDWHPDM-UHFFFAOYSA-N
XLogP1.55
TPSA119.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]methanesulfonamide (CID 53341463) is N-[2-[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]methanesulfonamide is CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1.
What is the InChIKey of N-[2-[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]methanesulfonamide?
The InChIKey is KVZYKVBUDWHPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O2S/c1-29(27,28)23-9-4-17-24-16-13-22-19-15(3-8-21-19)18(16)26(17)14-5-11-25(12-6-14)10-2-7-20/h3,8,13-14,23H,2,4-6,9-12H2,1H3,(H,21,22).
What are the key properties of N-[2-[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]methanesulfonamide?
N-[2-[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]methanesulfonamide has a molecular weight of 415.52 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 53341463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).