2-[2,2-dioxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2lambda6,1,3-benzothiadiazin-3-yl]acetonitrile

C23H34N4O2S — CID 10274330

IUPAC2-[2,2-dioxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2lambda6,1,3-benzothiadiazin-3-yl]acetonitrile
SMILESCC(C)C1CCC(N2CCC(N3c4ccccc4CN(CC#N)S3(=O)=O)CC2)CC1
InChIInChI=1S/C23H34N4O2S/c1-18(2)19-7-9-21(10-8-19)25-14-11-22(12-15-25)27-23-6-4-3-5-20(23)17-26(16-13-24)30(27,28)29/h3-6,18-19,21-22H,7-12,14-17H2,1-2H3
InChIKeyDLVOUZKERQBUTP-UHFFFAOYSA-N
MW430.62 g/mol
LogP3.76
Rot. Bonds4

About 2-[2,2-dioxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2lambda6,1,3-benzothiadiazin-3-yl]acetonitrile

2-[2,2-dioxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2lambda6,1,3-benzothiadiazin-3-yl]acetonitrile (PubChem CID 10274330) has the molecular formula C23H34N4O2S and a molecular weight of 430.62 g/mol. Its IUPAC name is 2-[2,2-dioxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2lambda6,1,3-benzothiadiazin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2,2-dioxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2lambda6,1,3-benzothiadiazin-3-yl]acetonitrile
PubChem CID10274330
Molecular FormulaC23H34N4O2S
Molecular Weight430.62 g/mol
Exact Mass430.24
IUPAC Name2-[2,2-dioxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2lambda6,1,3-benzothiadiazin-3-yl]acetonitrile
SMILESCC(C)C1CCC(N2CCC(N3c4ccccc4CN(CC#N)S3(=O)=O)CC2)CC1
InChIInChI=1S/C23H34N4O2S/c1-18(2)19-7-9-21(10-8-19)25-14-11-22(12-15-25)27-23-6-4-3-5-20(23)17-26(16-13-24)30(27,28)29/h3-6,18-19,21-22H,7-12,14-17H2,1-2H3
InChIKeyDLVOUZKERQBUTP-UHFFFAOYSA-N
XLogP3.76
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dioxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2lambda6,1,3-benzothiadiazin-3-yl]acetonitrile?
The IUPAC name of 2-[2,2-dioxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2lambda6,1,3-benzothiadiazin-3-yl]acetonitrile (CID 10274330) is 2-[2,2-dioxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2lambda6,1,3-benzothiadiazin-3-yl]acetonitrile.
What is the SMILES notation for 2-[2,2-dioxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2lambda6,1,3-benzothiadiazin-3-yl]acetonitrile?
The canonical SMILES for 2-[2,2-dioxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2lambda6,1,3-benzothiadiazin-3-yl]acetonitrile is CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CC#N)S3(=O)=O)CC2)CC1.
What is the InChIKey of 2-[2,2-dioxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2lambda6,1,3-benzothiadiazin-3-yl]acetonitrile?
The InChIKey is DLVOUZKERQBUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2S/c1-18(2)19-7-9-21(10-8-19)25-14-11-22(12-15-25)27-23-6-4-3-5-20(23)17-26(16-13-24)30(27,28)29/h3-6,18-19,21-22H,7-12,14-17H2,1-2H3.
What are the key properties of 2-[2,2-dioxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2lambda6,1,3-benzothiadiazin-3-yl]acetonitrile?
2-[2,2-dioxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2lambda6,1,3-benzothiadiazin-3-yl]acetonitrile has a molecular weight of 430.62 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dioxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-4H-2lambda6,1,3-benzothiadiazin-3-yl]acetonitrile is sourced from PubChem (CID 10274330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).