3-cyclopenta-1,4-dien-1-yl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzothiazol-6-amine

C18H13N5S — CID 134194976

IUPAC3-cyclopenta-1,4-dien-1-yl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzothiazol-6-amine
SMILESC1=CC(c2nsc3cc(Nc4n[nH]c5cccnc45)ccc23)=CC1
InChIInChI=1S/C18H13N5S/c1-2-5-11(4-1)16-13-8-7-12(10-15(13)24-23-16)20-18-17-14(21-22-18)6-3-9-19-17/h1,3-10H,2H2,(H2,20,21,22)
InChIKeyAAPRSSZNQBNNNH-UHFFFAOYSA-N
MW331.40 g/mol
LogP4.65
Rot. Bonds3

About 3-cyclopenta-1,4-dien-1-yl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzothiazol-6-amine

3-cyclopenta-1,4-dien-1-yl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzothiazol-6-amine (PubChem CID 134194976) has the molecular formula C18H13N5S and a molecular weight of 331.40 g/mol. Its IUPAC name is 3-cyclopenta-1,4-dien-1-yl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzothiazol-6-amine.

Molecular Properties

Compound Name3-cyclopenta-1,4-dien-1-yl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzothiazol-6-amine
PubChem CID134194976
Molecular FormulaC18H13N5S
Molecular Weight331.40 g/mol
Exact Mass331.09
IUPAC Name3-cyclopenta-1,4-dien-1-yl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzothiazol-6-amine
SMILESC1=CC(c2nsc3cc(Nc4n[nH]c5cccnc45)ccc23)=CC1
InChIInChI=1S/C18H13N5S/c1-2-5-11(4-1)16-13-8-7-12(10-15(13)24-23-16)20-18-17-14(21-22-18)6-3-9-19-17/h1,3-10H,2H2,(H2,20,21,22)
InChIKeyAAPRSSZNQBNNNH-UHFFFAOYSA-N
XLogP4.65
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopenta-1,4-dien-1-yl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzothiazol-6-amine?
The IUPAC name of 3-cyclopenta-1,4-dien-1-yl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzothiazol-6-amine (CID 134194976) is 3-cyclopenta-1,4-dien-1-yl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzothiazol-6-amine.
What is the SMILES notation for 3-cyclopenta-1,4-dien-1-yl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzothiazol-6-amine?
The canonical SMILES for 3-cyclopenta-1,4-dien-1-yl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzothiazol-6-amine is C1=CC(c2nsc3cc(Nc4n[nH]c5cccnc45)ccc23)=CC1.
What is the InChIKey of 3-cyclopenta-1,4-dien-1-yl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzothiazol-6-amine?
The InChIKey is AAPRSSZNQBNNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5S/c1-2-5-11(4-1)16-13-8-7-12(10-15(13)24-23-16)20-18-17-14(21-22-18)6-3-9-19-17/h1,3-10H,2H2,(H2,20,21,22).
What are the key properties of 3-cyclopenta-1,4-dien-1-yl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzothiazol-6-amine?
3-cyclopenta-1,4-dien-1-yl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzothiazol-6-amine has a molecular weight of 331.40 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopenta-1,4-dien-1-yl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzothiazol-6-amine is sourced from PubChem (CID 134194976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).