3-methyl-N-piperidin-4-yl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide

C16H18N4OS — CID 139804843

IUPAC3-methyl-N-piperidin-4-yl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide
SMILESCc1nc2cccc3n2c1C=C(C(=O)NC1CCNCC1)S3
InChIInChI=1S/C16H18N4OS/c1-10-12-9-13(16(21)19-11-5-7-17-8-6-11)22-15-4-2-3-14(18-10)20(12)15/h2-4,9,11,17H,5-8H2,1H3,(H,19,21)
InChIKeyULXKVUGRHIPQMS-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.96
Rot. Bonds2

About 3-methyl-N-piperidin-4-yl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide

3-methyl-N-piperidin-4-yl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide (PubChem CID 139804843) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-methyl-N-piperidin-4-yl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide.

Molecular Properties

Compound Name3-methyl-N-piperidin-4-yl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide
PubChem CID139804843
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name3-methyl-N-piperidin-4-yl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide
SMILESCc1nc2cccc3n2c1C=C(C(=O)NC1CCNCC1)S3
InChIInChI=1S/C16H18N4OS/c1-10-12-9-13(16(21)19-11-5-7-17-8-6-11)22-15-4-2-3-14(18-10)20(12)15/h2-4,9,11,17H,5-8H2,1H3,(H,19,21)
InChIKeyULXKVUGRHIPQMS-UHFFFAOYSA-N
XLogP1.96
TPSA58.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-piperidin-4-yl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide?
The IUPAC name of 3-methyl-N-piperidin-4-yl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide (CID 139804843) is 3-methyl-N-piperidin-4-yl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide.
What is the SMILES notation for 3-methyl-N-piperidin-4-yl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide?
The canonical SMILES for 3-methyl-N-piperidin-4-yl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide is Cc1nc2cccc3n2c1C=C(C(=O)NC1CCNCC1)S3.
What is the InChIKey of 3-methyl-N-piperidin-4-yl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide?
The InChIKey is ULXKVUGRHIPQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-10-12-9-13(16(21)19-11-5-7-17-8-6-11)22-15-4-2-3-14(18-10)20(12)15/h2-4,9,11,17H,5-8H2,1H3,(H,19,21).
What are the key properties of 3-methyl-N-piperidin-4-yl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide?
3-methyl-N-piperidin-4-yl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-piperidin-4-yl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide is sourced from PubChem (CID 139804843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).