N-(1-benzylpiperidin-4-yl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide

C24H28N6O2S — CID 20904573

IUPACN-(1-benzylpiperidin-4-yl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
SMILESCn1c(=O)c2sccc2n2c(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc12
InChIInChI=1S/C24H28N6O2S/c1-28-23(32)22-19(12-15-33-22)30-20(26-27-24(28)30)8-5-9-21(31)25-18-10-13-29(14-11-18)16-17-6-3-2-4-7-17/h2-4,6-7,12,15,18H,5,8-11,13-14,16H2,1H3,(H,25,31)
InChIKeyUEQBRCQZFXDFCD-UHFFFAOYSA-N
MW464.60 g/mol
LogP2.75
Rot. Bonds7

About N-(1-benzylpiperidin-4-yl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide

N-(1-benzylpiperidin-4-yl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide (PubChem CID 20904573) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
PubChem CID20904573
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
SMILESCn1c(=O)c2sccc2n2c(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc12
InChIInChI=1S/C24H28N6O2S/c1-28-23(32)22-19(12-15-33-22)30-20(26-27-24(28)30)8-5-9-21(31)25-18-10-13-29(14-11-18)16-17-6-3-2-4-7-17/h2-4,6-7,12,15,18H,5,8-11,13-14,16H2,1H3,(H,25,31)
InChIKeyUEQBRCQZFXDFCD-UHFFFAOYSA-N
XLogP2.75
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1-benzylpiperidin-4-yl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide (CID 20904573) is N-(1-benzylpiperidin-4-yl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide is Cn1c(=O)c2sccc2n2c(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc12.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
The InChIKey is UEQBRCQZFXDFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-28-23(32)22-19(12-15-33-22)30-20(26-27-24(28)30)8-5-9-21(31)25-18-10-13-29(14-11-18)16-17-6-3-2-4-7-17/h2-4,6-7,12,15,18H,5,8-11,13-14,16H2,1H3,(H,25,31).
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
N-(1-benzylpiperidin-4-yl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide has a molecular weight of 464.60 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide is sourced from PubChem (CID 20904573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).