[5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-piperidin-1-ylmethanone

C20H26N4O3S — CID 97442882

IUPAC[5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-piperidin-1-ylmethanone
SMILESCC(C)CN1Cc2c(C(=O)N3CCCCC3)ncn2-c2ccccc2S1(=O)=O
InChIInChI=1S/C20H26N4O3S/c1-15(2)12-23-13-17-19(20(25)22-10-6-3-7-11-22)21-14-24(17)16-8-4-5-9-18(16)28(23,26)27/h4-5,8-9,14-15H,3,6-7,10-13H2,1-2H3
InChIKeySNDRHRBXVYMVIE-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.66
Rot. Bonds3

About [5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-piperidin-1-ylmethanone

[5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-piperidin-1-ylmethanone (PubChem CID 97442882) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is [5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-piperidin-1-ylmethanone
PubChem CID97442882
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name[5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-piperidin-1-ylmethanone
SMILESCC(C)CN1Cc2c(C(=O)N3CCCCC3)ncn2-c2ccccc2S1(=O)=O
InChIInChI=1S/C20H26N4O3S/c1-15(2)12-23-13-17-19(20(25)22-10-6-3-7-11-22)21-14-24(17)16-8-4-5-9-18(16)28(23,26)27/h4-5,8-9,14-15H,3,6-7,10-13H2,1-2H3
InChIKeySNDRHRBXVYMVIE-UHFFFAOYSA-N
XLogP2.66
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-piperidin-1-ylmethanone (CID 97442882) is [5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-piperidin-1-ylmethanone is CC(C)CN1Cc2c(C(=O)N3CCCCC3)ncn2-c2ccccc2S1(=O)=O.
What is the InChIKey of [5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-piperidin-1-ylmethanone?
The InChIKey is SNDRHRBXVYMVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-15(2)12-23-13-17-19(20(25)22-10-6-3-7-11-22)21-14-24(17)16-8-4-5-9-18(16)28(23,26)27/h4-5,8-9,14-15H,3,6-7,10-13H2,1-2H3.
What are the key properties of [5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-piperidin-1-ylmethanone?
[5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-piperidin-1-ylmethanone has a molecular weight of 402.52 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 97442882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).