3-[1-[(1-tert-butylpyrrol-3-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C21H30N4O2S — CID 43819000

IUPAC3-[1-[(1-tert-butylpyrrol-3-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(C)(C)n1ccc(CN2CCC(C3Nc4ccccc4S(=O)(=O)N3)CC2)c1
InChIInChI=1S/C21H30N4O2S/c1-21(2,3)25-13-8-16(15-25)14-24-11-9-17(10-12-24)20-22-18-6-4-5-7-19(18)28(26,27)23-20/h4-8,13,15,17,20,22-23H,9-12,14H2,1-3H3
InChIKeyZJNIBPVYAXILPN-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.19
Rot. Bonds3

About 3-[1-[(1-tert-butylpyrrol-3-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-[1-[(1-tert-butylpyrrol-3-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 43819000) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 3-[1-[(1-tert-butylpyrrol-3-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[1-[(1-tert-butylpyrrol-3-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID43819000
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name3-[1-[(1-tert-butylpyrrol-3-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(C)(C)n1ccc(CN2CCC(C3Nc4ccccc4S(=O)(=O)N3)CC2)c1
InChIInChI=1S/C21H30N4O2S/c1-21(2,3)25-13-8-16(15-25)14-24-11-9-17(10-12-24)20-22-18-6-4-5-7-19(18)28(26,27)23-20/h4-8,13,15,17,20,22-23H,9-12,14H2,1-3H3
InChIKeyZJNIBPVYAXILPN-UHFFFAOYSA-N
XLogP3.19
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-tert-butylpyrrol-3-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[1-[(1-tert-butylpyrrol-3-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 43819000) is 3-[1-[(1-tert-butylpyrrol-3-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[1-[(1-tert-butylpyrrol-3-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[1-[(1-tert-butylpyrrol-3-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CC(C)(C)n1ccc(CN2CCC(C3Nc4ccccc4S(=O)(=O)N3)CC2)c1.
What is the InChIKey of 3-[1-[(1-tert-butylpyrrol-3-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is ZJNIBPVYAXILPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-21(2,3)25-13-8-16(15-25)14-24-11-9-17(10-12-24)20-22-18-6-4-5-7-19(18)28(26,27)23-20/h4-8,13,15,17,20,22-23H,9-12,14H2,1-3H3.
What are the key properties of 3-[1-[(1-tert-butylpyrrol-3-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[1-[(1-tert-butylpyrrol-3-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 402.56 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-tert-butylpyrrol-3-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 43819000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).