3-[4-(2-cyclopropyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide

C20H23N5O2S — CID 154829187

IUPAC3-[4-(2-cyclopropyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
SMILESCCc1cc(N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)nc(C2CC2)n1
InChIInChI=1S/C20H23N5O2S/c1-2-15-13-18(22-19(21-15)14-7-8-14)24-9-11-25(12-10-24)20-16-5-3-4-6-17(16)28(26,27)23-20/h3-6,13-14H,2,7-12H2,1H3
InChIKeyWAPBBWOUTJNXMH-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.19
Rot. Bonds3

About 3-[4-(2-cyclopropyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide

3-[4-(2-cyclopropyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide (PubChem CID 154829187) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-[4-(2-cyclopropyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(2-cyclopropyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
PubChem CID154829187
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name3-[4-(2-cyclopropyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
SMILESCCc1cc(N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)nc(C2CC2)n1
InChIInChI=1S/C20H23N5O2S/c1-2-15-13-18(22-19(21-15)14-7-8-14)24-9-11-25(12-10-24)20-16-5-3-4-6-17(16)28(26,27)23-20/h3-6,13-14H,2,7-12H2,1H3
InChIKeyWAPBBWOUTJNXMH-UHFFFAOYSA-N
XLogP2.19
TPSA78.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclopropyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-[4-(2-cyclopropyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide (CID 154829187) is 3-[4-(2-cyclopropyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-[4-(2-cyclopropyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-[4-(2-cyclopropyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide is CCc1cc(N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)nc(C2CC2)n1.
What is the InChIKey of 3-[4-(2-cyclopropyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The InChIKey is WAPBBWOUTJNXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-2-15-13-18(22-19(21-15)14-7-8-14)24-9-11-25(12-10-24)20-16-5-3-4-6-17(16)28(26,27)23-20/h3-6,13-14H,2,7-12H2,1H3.
What are the key properties of 3-[4-(2-cyclopropyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
3-[4-(2-cyclopropyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide has a molecular weight of 397.50 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyclopropyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 154829187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).