2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one

C22H22N6O2S — CID 67520622

IUPAC2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCC(O)C1)n1cc(-c2cnc(N)c(-c3nc4ccccc4s3)c2)cn1
InChIInChI=1S/C22H22N6O2S/c1-13(22(30)27-7-6-16(29)12-27)28-11-15(10-25-28)14-8-17(20(23)24-9-14)21-26-18-4-2-3-5-19(18)31-21/h2-5,8-11,13,16,29H,6-7,12H2,1H3,(H2,23,24)
InChIKeySYFGDTYWAMXSKN-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.96
Rot. Bonds4

About 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one

2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one (PubChem CID 67520622) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
PubChem CID67520622
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCC(O)C1)n1cc(-c2cnc(N)c(-c3nc4ccccc4s3)c2)cn1
InChIInChI=1S/C22H22N6O2S/c1-13(22(30)27-7-6-16(29)12-27)28-11-15(10-25-28)14-8-17(20(23)24-9-14)21-26-18-4-2-3-5-19(18)31-21/h2-5,8-11,13,16,29H,6-7,12H2,1H3,(H2,23,24)
InChIKeySYFGDTYWAMXSKN-UHFFFAOYSA-N
XLogP2.96
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
The IUPAC name of 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one (CID 67520622) is 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one is CC(C(=O)N1CCC(O)C1)n1cc(-c2cnc(N)c(-c3nc4ccccc4s3)c2)cn1.
What is the InChIKey of 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
The InChIKey is SYFGDTYWAMXSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-13(22(30)27-7-6-16(29)12-27)28-11-15(10-25-28)14-8-17(20(23)24-9-14)21-26-18-4-2-3-5-19(18)31-21/h2-5,8-11,13,16,29H,6-7,12H2,1H3,(H2,23,24).
What are the key properties of 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one has a molecular weight of 434.53 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]-1-(3-hydroxypyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 67520622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).