N-[3-(2,2-dioxo-1-propan-2-yl-[1,2,5]thiadiazolo[3,4-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine

C19H21N5O2S2 — CID 154077982

IUPACN-[3-(2,2-dioxo-1-propan-2-yl-[1,2,5]thiadiazolo[3,4-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine
SMILESCC(C)N1c2cccnc2N(C2CC(Nc3nc4ccccc4s3)C2)S1(=O)=O
InChIInChI=1S/C19H21N5O2S2/c1-12(2)23-16-7-5-9-20-18(16)24(28(23,25)26)14-10-13(11-14)21-19-22-15-6-3-4-8-17(15)27-19/h3-9,12-14H,10-11H2,1-2H3,(H,21,22)
InChIKeyJIPPCAIIHNRSKJ-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.61
Rot. Bonds4

About N-[3-(2,2-dioxo-1-propan-2-yl-[1,2,5]thiadiazolo[3,4-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine

N-[3-(2,2-dioxo-1-propan-2-yl-[1,2,5]thiadiazolo[3,4-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine (PubChem CID 154077982) has the molecular formula C19H21N5O2S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[3-(2,2-dioxo-1-propan-2-yl-[1,2,5]thiadiazolo[3,4-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[3-(2,2-dioxo-1-propan-2-yl-[1,2,5]thiadiazolo[3,4-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine
PubChem CID154077982
Molecular FormulaC19H21N5O2S2
Molecular Weight415.54 g/mol
Exact Mass415.11
IUPAC NameN-[3-(2,2-dioxo-1-propan-2-yl-[1,2,5]thiadiazolo[3,4-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine
SMILESCC(C)N1c2cccnc2N(C2CC(Nc3nc4ccccc4s3)C2)S1(=O)=O
InChIInChI=1S/C19H21N5O2S2/c1-12(2)23-16-7-5-9-20-18(16)24(28(23,25)26)14-10-13(11-14)21-19-22-15-6-3-4-8-17(15)27-19/h3-9,12-14H,10-11H2,1-2H3,(H,21,22)
InChIKeyJIPPCAIIHNRSKJ-UHFFFAOYSA-N
XLogP3.61
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dioxo-1-propan-2-yl-[1,2,5]thiadiazolo[3,4-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[3-(2,2-dioxo-1-propan-2-yl-[1,2,5]thiadiazolo[3,4-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine (CID 154077982) is N-[3-(2,2-dioxo-1-propan-2-yl-[1,2,5]thiadiazolo[3,4-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[3-(2,2-dioxo-1-propan-2-yl-[1,2,5]thiadiazolo[3,4-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[3-(2,2-dioxo-1-propan-2-yl-[1,2,5]thiadiazolo[3,4-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine is CC(C)N1c2cccnc2N(C2CC(Nc3nc4ccccc4s3)C2)S1(=O)=O.
What is the InChIKey of N-[3-(2,2-dioxo-1-propan-2-yl-[1,2,5]thiadiazolo[3,4-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine?
The InChIKey is JIPPCAIIHNRSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S2/c1-12(2)23-16-7-5-9-20-18(16)24(28(23,25)26)14-10-13(11-14)21-19-22-15-6-3-4-8-17(15)27-19/h3-9,12-14H,10-11H2,1-2H3,(H,21,22).
What are the key properties of N-[3-(2,2-dioxo-1-propan-2-yl-[1,2,5]thiadiazolo[3,4-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine?
N-[3-(2,2-dioxo-1-propan-2-yl-[1,2,5]thiadiazolo[3,4-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine has a molecular weight of 415.54 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dioxo-1-propan-2-yl-[1,2,5]thiadiazolo[3,4-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 154077982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).