7-[[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methylamino]methyl]-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one

C23H30N4O4S — CID 156566415

IUPAC7-[[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methylamino]methyl]-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one
SMILESCC(C)(C)C(=O)N1CCC(CNCc2ccc3c(c2)NC(=O)c2cccn2S3(=O)=O)CC1
InChIInChI=1S/C23H30N4O4S/c1-23(2,3)22(29)26-11-8-16(9-12-26)14-24-15-17-6-7-20-18(13-17)25-21(28)19-5-4-10-27(19)32(20,30)31/h4-7,10,13,16,24H,8-9,11-12,14-15H2,1-3H3,(H,25,28)
InChIKeyKNOVNARJAOCKTR-UHFFFAOYSA-N
MW458.58 g/mol
LogP2.67
Rot. Bonds4

About 7-[[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methylamino]methyl]-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one

7-[[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methylamino]methyl]-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one (PubChem CID 156566415) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is 7-[[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methylamino]methyl]-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one.

Molecular Properties

Compound Name7-[[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methylamino]methyl]-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one
PubChem CID156566415
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name7-[[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methylamino]methyl]-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one
SMILESCC(C)(C)C(=O)N1CCC(CNCc2ccc3c(c2)NC(=O)c2cccn2S3(=O)=O)CC1
InChIInChI=1S/C23H30N4O4S/c1-23(2,3)22(29)26-11-8-16(9-12-26)14-24-15-17-6-7-20-18(13-17)25-21(28)19-5-4-10-27(19)32(20,30)31/h4-7,10,13,16,24H,8-9,11-12,14-15H2,1-3H3,(H,25,28)
InChIKeyKNOVNARJAOCKTR-UHFFFAOYSA-N
XLogP2.67
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methylamino]methyl]-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methylamino]methyl]-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one?
The IUPAC name of 7-[[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methylamino]methyl]-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one (CID 156566415) is 7-[[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methylamino]methyl]-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one.
What is the SMILES notation for 7-[[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methylamino]methyl]-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one?
The canonical SMILES for 7-[[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methylamino]methyl]-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one is CC(C)(C)C(=O)N1CCC(CNCc2ccc3c(c2)NC(=O)c2cccn2S3(=O)=O)CC1.
What is the InChIKey of 7-[[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methylamino]methyl]-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one?
The InChIKey is KNOVNARJAOCKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-23(2,3)22(29)26-11-8-16(9-12-26)14-24-15-17-6-7-20-18(13-17)25-21(28)19-5-4-10-27(19)32(20,30)31/h4-7,10,13,16,24H,8-9,11-12,14-15H2,1-3H3,(H,25,28).
What are the key properties of 7-[[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methylamino]methyl]-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one?
7-[[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methylamino]methyl]-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one has a molecular weight of 458.58 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methylamino]methyl]-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one is sourced from PubChem (CID 156566415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).