3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone

C21H21N7OS — CID 122419142

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone
SMILESO=C(c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCN2CCCC2C1
InChIInChI=1S/C21H21N7OS/c29-21(28-10-9-27-8-2-3-14(27)12-28)18-15-6-5-13(11-17(15)30-26-18)23-20-19-16(24-25-20)4-1-7-22-19/h1,4-7,11,14H,2-3,8-10,12H2,(H2,23,24,25)
InChIKeyDHZNLONDPJWGQX-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.23
Rot. Bonds3

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone (PubChem CID 122419142) has the molecular formula C21H21N7OS and a molecular weight of 419.51 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone
PubChem CID122419142
Molecular FormulaC21H21N7OS
Molecular Weight419.51 g/mol
Exact Mass419.15
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone
SMILESO=C(c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCN2CCCC2C1
InChIInChI=1S/C21H21N7OS/c29-21(28-10-9-27-8-2-3-14(27)12-28)18-15-6-5-13(11-17(15)30-26-18)23-20-19-16(24-25-20)4-1-7-22-19/h1,4-7,11,14H,2-3,8-10,12H2,(H2,23,24,25)
InChIKeyDHZNLONDPJWGQX-UHFFFAOYSA-N
XLogP3.23
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone (CID 122419142) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone is O=C(c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCN2CCCC2C1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone?
The InChIKey is DHZNLONDPJWGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7OS/c29-21(28-10-9-27-8-2-3-14(27)12-28)18-15-6-5-13(11-17(15)30-26-18)23-20-19-16(24-25-20)4-1-7-22-19/h1,4-7,11,14H,2-3,8-10,12H2,(H2,23,24,25).
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone has a molecular weight of 419.51 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone is sourced from PubChem (CID 122419142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).