N-cyclopropyl-N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-6-methoxypyrimidin-4-amine

C20H23N5O3S — CID 126891189

IUPACN-cyclopropyl-N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-6-methoxypyrimidin-4-amine
SMILESCOc1cc(N(C2CC2)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)ncn1
InChIInChI=1S/C20H23N5O3S/c1-28-19-12-18(21-13-22-19)25(14-6-7-14)15-8-10-24(11-9-15)20-16-4-2-3-5-17(16)29(26,27)23-20/h2-5,12-15H,6-11H2,1H3
InChIKeyQGSNFDVSYNWYDY-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.07
Rot. Bonds4

About N-cyclopropyl-N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-6-methoxypyrimidin-4-amine

N-cyclopropyl-N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-6-methoxypyrimidin-4-amine (PubChem CID 126891189) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-cyclopropyl-N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-6-methoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-cyclopropyl-N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-6-methoxypyrimidin-4-amine
PubChem CID126891189
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC NameN-cyclopropyl-N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-6-methoxypyrimidin-4-amine
SMILESCOc1cc(N(C2CC2)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)ncn1
InChIInChI=1S/C20H23N5O3S/c1-28-19-12-18(21-13-22-19)25(14-6-7-14)15-8-10-24(11-9-15)20-16-4-2-3-5-17(16)29(26,27)23-20/h2-5,12-15H,6-11H2,1H3
InChIKeyQGSNFDVSYNWYDY-UHFFFAOYSA-N
XLogP2.07
TPSA87.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-6-methoxypyrimidin-4-amine?
The IUPAC name of N-cyclopropyl-N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-6-methoxypyrimidin-4-amine (CID 126891189) is N-cyclopropyl-N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-6-methoxypyrimidin-4-amine.
What is the SMILES notation for N-cyclopropyl-N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-6-methoxypyrimidin-4-amine?
The canonical SMILES for N-cyclopropyl-N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-6-methoxypyrimidin-4-amine is COc1cc(N(C2CC2)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)ncn1.
What is the InChIKey of N-cyclopropyl-N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-6-methoxypyrimidin-4-amine?
The InChIKey is QGSNFDVSYNWYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-28-19-12-18(21-13-22-19)25(14-6-7-14)15-8-10-24(11-9-15)20-16-4-2-3-5-17(16)29(26,27)23-20/h2-5,12-15H,6-11H2,1H3.
What are the key properties of N-cyclopropyl-N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-6-methoxypyrimidin-4-amine?
N-cyclopropyl-N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-6-methoxypyrimidin-4-amine has a molecular weight of 413.50 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-6-methoxypyrimidin-4-amine is sourced from PubChem (CID 126891189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).