N-[6-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dihydro-1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-methyl-1,2-thiazol-5-amine

C20H16N8S3 — CID 71024049

IUPACN-[6-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dihydro-1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-methyl-1,2-thiazol-5-amine
SMILESCc1cc(Nc2nc(Sc3nc4ccccc4s3)cn3c(C4C=NNC4)cnc23)sn1
InChIInChI=1S/C20H16N8S3/c1-11-6-16(31-27-11)25-18-19-21-9-14(12-7-22-23-8-12)28(19)10-17(26-18)30-20-24-13-4-2-3-5-15(13)29-20/h2-7,9-10,12,23H,8H2,1H3,(H,25,26)
InChIKeyOYYPKZBTHIDKLE-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.67
Rot. Bonds5

About N-[6-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dihydro-1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-methyl-1,2-thiazol-5-amine

N-[6-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dihydro-1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-methyl-1,2-thiazol-5-amine (PubChem CID 71024049) has the molecular formula C20H16N8S3 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[6-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dihydro-1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-methyl-1,2-thiazol-5-amine.

Molecular Properties

Compound NameN-[6-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dihydro-1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-methyl-1,2-thiazol-5-amine
PubChem CID71024049
Molecular FormulaC20H16N8S3
Molecular Weight464.61 g/mol
Exact Mass464.07
IUPAC NameN-[6-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dihydro-1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-methyl-1,2-thiazol-5-amine
SMILESCc1cc(Nc2nc(Sc3nc4ccccc4s3)cn3c(C4C=NNC4)cnc23)sn1
InChIInChI=1S/C20H16N8S3/c1-11-6-16(31-27-11)25-18-19-21-9-14(12-7-22-23-8-12)28(19)10-17(26-18)30-20-24-13-4-2-3-5-15(13)29-20/h2-7,9-10,12,23H,8H2,1H3,(H,25,26)
InChIKeyOYYPKZBTHIDKLE-UHFFFAOYSA-N
XLogP4.67
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[6-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dihydro-1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-methyl-1,2-thiazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dihydro-1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-methyl-1,2-thiazol-5-amine?
The IUPAC name of N-[6-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dihydro-1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-methyl-1,2-thiazol-5-amine (CID 71024049) is N-[6-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dihydro-1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-methyl-1,2-thiazol-5-amine.
What is the SMILES notation for N-[6-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dihydro-1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-methyl-1,2-thiazol-5-amine?
The canonical SMILES for N-[6-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dihydro-1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-methyl-1,2-thiazol-5-amine is Cc1cc(Nc2nc(Sc3nc4ccccc4s3)cn3c(C4C=NNC4)cnc23)sn1.
What is the InChIKey of N-[6-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dihydro-1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-methyl-1,2-thiazol-5-amine?
The InChIKey is OYYPKZBTHIDKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8S3/c1-11-6-16(31-27-11)25-18-19-21-9-14(12-7-22-23-8-12)28(19)10-17(26-18)30-20-24-13-4-2-3-5-15(13)29-20/h2-7,9-10,12,23H,8H2,1H3,(H,25,26).
What are the key properties of N-[6-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dihydro-1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-methyl-1,2-thiazol-5-amine?
N-[6-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dihydro-1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-methyl-1,2-thiazol-5-amine has a molecular weight of 464.61 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dihydro-1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-methyl-1,2-thiazol-5-amine is sourced from PubChem (CID 71024049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).