1-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,2-dioxo-3-propan-2-yl-4H-2lambda6,1,3-benzothiadiazin-6-amine

C25H30FN5O2S — CID 15860400

IUPAC1-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,2-dioxo-3-propan-2-yl-4H-2lambda6,1,3-benzothiadiazin-6-amine
SMILESCC(C)N1Cc2cc(N)ccc2N(CCN2CC=C(c3c[nH]c4cc(F)ccc34)CC2)S1(=O)=O
InChIInChI=1S/C25H30FN5O2S/c1-17(2)31-16-19-13-21(27)4-6-25(19)30(34(31,32)33)12-11-29-9-7-18(8-10-29)23-15-28-24-14-20(26)3-5-22(23)24/h3-7,13-15,17,28H,8-12,16,27H2,1-2H3
InChIKeyCEIRSRIEPSYPHC-UHFFFAOYSA-N
MW483.61 g/mol
LogP3.95
Rot. Bonds5

About 1-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,2-dioxo-3-propan-2-yl-4H-2lambda6,1,3-benzothiadiazin-6-amine

1-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,2-dioxo-3-propan-2-yl-4H-2lambda6,1,3-benzothiadiazin-6-amine (PubChem CID 15860400) has the molecular formula C25H30FN5O2S and a molecular weight of 483.61 g/mol. Its IUPAC name is 1-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,2-dioxo-3-propan-2-yl-4H-2lambda6,1,3-benzothiadiazin-6-amine.

Molecular Properties

Compound Name1-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,2-dioxo-3-propan-2-yl-4H-2lambda6,1,3-benzothiadiazin-6-amine
PubChem CID15860400
Molecular FormulaC25H30FN5O2S
Molecular Weight483.61 g/mol
Exact Mass483.21
IUPAC Name1-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,2-dioxo-3-propan-2-yl-4H-2lambda6,1,3-benzothiadiazin-6-amine
SMILESCC(C)N1Cc2cc(N)ccc2N(CCN2CC=C(c3c[nH]c4cc(F)ccc34)CC2)S1(=O)=O
InChIInChI=1S/C25H30FN5O2S/c1-17(2)31-16-19-13-21(27)4-6-25(19)30(34(31,32)33)12-11-29-9-7-18(8-10-29)23-15-28-24-14-20(26)3-5-22(23)24/h3-7,13-15,17,28H,8-12,16,27H2,1-2H3
InChIKeyCEIRSRIEPSYPHC-UHFFFAOYSA-N
XLogP3.95
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,2-dioxo-3-propan-2-yl-4H-2lambda6,1,3-benzothiadiazin-6-amine?
The IUPAC name of 1-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,2-dioxo-3-propan-2-yl-4H-2lambda6,1,3-benzothiadiazin-6-amine (CID 15860400) is 1-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,2-dioxo-3-propan-2-yl-4H-2lambda6,1,3-benzothiadiazin-6-amine.
What is the SMILES notation for 1-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,2-dioxo-3-propan-2-yl-4H-2lambda6,1,3-benzothiadiazin-6-amine?
The canonical SMILES for 1-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,2-dioxo-3-propan-2-yl-4H-2lambda6,1,3-benzothiadiazin-6-amine is CC(C)N1Cc2cc(N)ccc2N(CCN2CC=C(c3c[nH]c4cc(F)ccc34)CC2)S1(=O)=O.
What is the InChIKey of 1-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,2-dioxo-3-propan-2-yl-4H-2lambda6,1,3-benzothiadiazin-6-amine?
The InChIKey is CEIRSRIEPSYPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2S/c1-17(2)31-16-19-13-21(27)4-6-25(19)30(34(31,32)33)12-11-29-9-7-18(8-10-29)23-15-28-24-14-20(26)3-5-22(23)24/h3-7,13-15,17,28H,8-12,16,27H2,1-2H3.
What are the key properties of 1-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,2-dioxo-3-propan-2-yl-4H-2lambda6,1,3-benzothiadiazin-6-amine?
1-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,2-dioxo-3-propan-2-yl-4H-2lambda6,1,3-benzothiadiazin-6-amine has a molecular weight of 483.61 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,2-dioxo-3-propan-2-yl-4H-2lambda6,1,3-benzothiadiazin-6-amine is sourced from PubChem (CID 15860400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).