N-pyridin-4-yl-4-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine;hydrobromide

C22H17BrN6S2 — CID 44533896

IUPACN-pyridin-4-yl-4-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine;hydrobromide
SMILESBr.c1cc(Nc2nc(-c3ccc(-c4csc(Nc5ccncc5)n4)cc3)cs2)ccn1
InChIInChI=1S/C22H16N6S2.BrH/c1-2-16(20-14-30-22(28-20)26-18-7-11-24-12-8-18)4-3-15(1)19-13-29-21(27-19)25-17-5-9-23-10-6-17;/h1-14H,(H,23,25,27)(H,24,26,28);1H
InChIKeyNCZYCANUKIPRBR-UHFFFAOYSA-N
MW509.46 g/mol
LogP6.79
Rot. Bonds6

About N-pyridin-4-yl-4-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine;hydrobromide

N-pyridin-4-yl-4-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine;hydrobromide (PubChem CID 44533896) has the molecular formula C22H17BrN6S2 and a molecular weight of 509.46 g/mol. Its IUPAC name is N-pyridin-4-yl-4-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine;hydrobromide.

Molecular Properties

Compound NameN-pyridin-4-yl-4-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine;hydrobromide
PubChem CID44533896
Molecular FormulaC22H17BrN6S2
Molecular Weight509.46 g/mol
Exact Mass508.01
IUPAC NameN-pyridin-4-yl-4-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine;hydrobromide
SMILESBr.c1cc(Nc2nc(-c3ccc(-c4csc(Nc5ccncc5)n4)cc3)cs2)ccn1
InChIInChI=1S/C22H16N6S2.BrH/c1-2-16(20-14-30-22(28-20)26-18-7-11-24-12-8-18)4-3-15(1)19-13-29-21(27-19)25-17-5-9-23-10-6-17;/h1-14H,(H,23,25,27)(H,24,26,28);1H
InChIKeyNCZYCANUKIPRBR-UHFFFAOYSA-N
XLogP6.79
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.46
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-pyridin-4-yl-4-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine;hydrobromide?
The IUPAC name of N-pyridin-4-yl-4-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine;hydrobromide (CID 44533896) is N-pyridin-4-yl-4-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine;hydrobromide.
What is the SMILES notation for N-pyridin-4-yl-4-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine;hydrobromide?
The canonical SMILES for N-pyridin-4-yl-4-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine;hydrobromide is Br.c1cc(Nc2nc(-c3ccc(-c4csc(Nc5ccncc5)n4)cc3)cs2)ccn1.
What is the InChIKey of N-pyridin-4-yl-4-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine;hydrobromide?
The InChIKey is NCZYCANUKIPRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6S2.BrH/c1-2-16(20-14-30-22(28-20)26-18-7-11-24-12-8-18)4-3-15(1)19-13-29-21(27-19)25-17-5-9-23-10-6-17;/h1-14H,(H,23,25,27)(H,24,26,28);1H.
What are the key properties of N-pyridin-4-yl-4-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine;hydrobromide?
N-pyridin-4-yl-4-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine;hydrobromide has a molecular weight of 509.46 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-4-yl-4-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine;hydrobromide is sourced from PubChem (CID 44533896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).