N-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-cyanoazetidin-1-yl)pyrazin-2-yl]-5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrilium

C44H29N12O2S2+ — CID 90697126

IUPACN-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-cyanoazetidin-1-yl)pyrazin-2-yl]-5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrilium
SMILESN#CC1CN(c2ncc([N+]#Cc3ccc(-c4nccnc4Oc4ccc(Nc5nc6ccccc6s5)cc4)cn3)nc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C44H29N12O2S2/c45-21-27-25-56(26-27)40-42(58-33-17-13-30(14-18-33)52-44-54-35-6-2-4-8-37(35)60-44)55-38(24-50-40)49-23-31-10-9-28(22-48-31)39-41(47-20-19-46-39)57-32-15-11-29(12-16-32)51-43-53-34-5-1-3-7-36(34)59-43/h1-20,22,24,27H,25-26H2,(H,51,53)(H,52,54)/q+1
InChIKeyTXPFLTOATVOYHR-UHFFFAOYSA-N
MW821.93 g/mol
LogP10.59
Rot. Bonds10

About N-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-cyanoazetidin-1-yl)pyrazin-2-yl]-5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrilium

N-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-cyanoazetidin-1-yl)pyrazin-2-yl]-5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrilium (PubChem CID 90697126) has the molecular formula C44H29N12O2S2+ and a molecular weight of 821.93 g/mol. Its IUPAC name is N-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-cyanoazetidin-1-yl)pyrazin-2-yl]-5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrilium.

Molecular Properties

Compound NameN-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-cyanoazetidin-1-yl)pyrazin-2-yl]-5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrilium
PubChem CID90697126
Molecular FormulaC44H29N12O2S2+
Molecular Weight821.93 g/mol
Exact Mass821.20
IUPAC NameN-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-cyanoazetidin-1-yl)pyrazin-2-yl]-5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrilium
SMILESN#CC1CN(c2ncc([N+]#Cc3ccc(-c4nccnc4Oc4ccc(Nc5nc6ccccc6s5)cc4)cn3)nc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C44H29N12O2S2/c45-21-27-25-56(26-27)40-42(58-33-17-13-30(14-18-33)52-44-54-35-6-2-4-8-37(35)60-44)55-38(24-50-40)49-23-31-10-9-28(22-48-31)39-41(47-20-19-46-39)57-32-15-11-29(12-16-32)51-43-53-34-5-1-3-7-36(34)59-43/h1-20,22,24,27H,25-26H2,(H,51,53)(H,52,54)/q+1
InChIKeyTXPFLTOATVOYHR-UHFFFAOYSA-N
XLogP10.59
TPSA164.14 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.93
LogP ≤ 510.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze N-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-cyanoazetidin-1-yl)pyrazin-2-yl]-5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrilium with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-cyanoazetidin-1-yl)pyrazin-2-yl]-5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrilium?
The IUPAC name of N-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-cyanoazetidin-1-yl)pyrazin-2-yl]-5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrilium (CID 90697126) is N-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-cyanoazetidin-1-yl)pyrazin-2-yl]-5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrilium.
What is the SMILES notation for N-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-cyanoazetidin-1-yl)pyrazin-2-yl]-5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrilium?
The canonical SMILES for N-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-cyanoazetidin-1-yl)pyrazin-2-yl]-5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrilium is N#CC1CN(c2ncc([N+]#Cc3ccc(-c4nccnc4Oc4ccc(Nc5nc6ccccc6s5)cc4)cn3)nc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1.
What is the InChIKey of N-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-cyanoazetidin-1-yl)pyrazin-2-yl]-5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrilium?
The InChIKey is TXPFLTOATVOYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N12O2S2/c45-21-27-25-56(26-27)40-42(58-33-17-13-30(14-18-33)52-44-54-35-6-2-4-8-37(35)60-44)55-38(24-50-40)49-23-31-10-9-28(22-48-31)39-41(47-20-19-46-39)57-32-15-11-29(12-16-32)51-43-53-34-5-1-3-7-36(34)59-43/h1-20,22,24,27H,25-26H2,(H,51,53)(H,52,54)/q+1.
What are the key properties of N-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-cyanoazetidin-1-yl)pyrazin-2-yl]-5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrilium?
N-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-cyanoazetidin-1-yl)pyrazin-2-yl]-5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrilium has a molecular weight of 821.93 g/mol, XLogP of 10.59, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-cyanoazetidin-1-yl)pyrazin-2-yl]-5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrilium is sourced from PubChem (CID 90697126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).