1-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]piperidin-2-one

C28H25N5OS — CID 163296711

IUPAC1-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]piperidin-2-one
SMILESCn1ncc2ccc(-c3n[nH]c4c3Cc3sc(-c5ccc(CN6CCCCC6=O)cc5)cc3-4)cc21
InChIInChI=1S/C28H25N5OS/c1-32-23-12-19(9-10-20(23)15-29-32)27-22-14-25-21(28(22)31-30-27)13-24(35-25)18-7-5-17(6-8-18)16-33-11-3-2-4-26(33)34/h5-10,12-13,15H,2-4,11,14,16H2,1H3,(H,30,31)
InChIKeyARYBUHMWHJXNIC-UHFFFAOYSA-N
MW479.61 g/mol
LogP5.78
Rot. Bonds4

About 1-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]piperidin-2-one

1-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]piperidin-2-one (PubChem CID 163296711) has the molecular formula C28H25N5OS and a molecular weight of 479.61 g/mol. Its IUPAC name is 1-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]piperidin-2-one
PubChem CID163296711
Molecular FormulaC28H25N5OS
Molecular Weight479.61 g/mol
Exact Mass479.18
IUPAC Name1-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]piperidin-2-one
SMILESCn1ncc2ccc(-c3n[nH]c4c3Cc3sc(-c5ccc(CN6CCCCC6=O)cc5)cc3-4)cc21
InChIInChI=1S/C28H25N5OS/c1-32-23-12-19(9-10-20(23)15-29-32)27-22-14-25-21(28(22)31-30-27)13-24(35-25)18-7-5-17(6-8-18)16-33-11-3-2-4-26(33)34/h5-10,12-13,15H,2-4,11,14,16H2,1H3,(H,30,31)
InChIKeyARYBUHMWHJXNIC-UHFFFAOYSA-N
XLogP5.78
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]piperidin-2-one?
The IUPAC name of 1-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]piperidin-2-one (CID 163296711) is 1-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]piperidin-2-one.
What is the SMILES notation for 1-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]piperidin-2-one?
The canonical SMILES for 1-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]piperidin-2-one is Cn1ncc2ccc(-c3n[nH]c4c3Cc3sc(-c5ccc(CN6CCCCC6=O)cc5)cc3-4)cc21.
What is the InChIKey of 1-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]piperidin-2-one?
The InChIKey is ARYBUHMWHJXNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5OS/c1-32-23-12-19(9-10-20(23)15-29-32)27-22-14-25-21(28(22)31-30-27)13-24(35-25)18-7-5-17(6-8-18)16-33-11-3-2-4-26(33)34/h5-10,12-13,15H,2-4,11,14,16H2,1H3,(H,30,31).
What are the key properties of 1-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]piperidin-2-one?
1-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]piperidin-2-one has a molecular weight of 479.61 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]phenyl]methyl]piperidin-2-one is sourced from PubChem (CID 163296711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).