4-cyclopropyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine;dihydrochloride

C22H20Cl2N4OS2 — CID 87228822

IUPAC4-cyclopropyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine;dihydrochloride
SMILESCl.Cl.c1ccc(Oc2cc(Sc3ccncc3)cnc2Nc2nc(C3CC3)cs2)cc1
InChIInChI=1S/C22H18N4OS2.2ClH/c1-2-4-16(5-3-1)27-20-12-18(29-17-8-10-23-11-9-17)13-24-21(20)26-22-25-19(14-28-22)15-6-7-15;;/h1-5,8-15H,6-7H2,(H,24,25,26);2*1H
InChIKeyCVRIFMZHWBOERG-UHFFFAOYSA-N
MW491.47 g/mol
LogP7.34
Rot. Bonds7

About 4-cyclopropyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine;dihydrochloride

4-cyclopropyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine;dihydrochloride (PubChem CID 87228822) has the molecular formula C22H20Cl2N4OS2 and a molecular weight of 491.47 g/mol. Its IUPAC name is 4-cyclopropyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine;dihydrochloride.

Molecular Properties

Compound Name4-cyclopropyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine;dihydrochloride
PubChem CID87228822
Molecular FormulaC22H20Cl2N4OS2
Molecular Weight491.47 g/mol
Exact Mass490.05
IUPAC Name4-cyclopropyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine;dihydrochloride
SMILESCl.Cl.c1ccc(Oc2cc(Sc3ccncc3)cnc2Nc2nc(C3CC3)cs2)cc1
InChIInChI=1S/C22H18N4OS2.2ClH/c1-2-4-16(5-3-1)27-20-12-18(29-17-8-10-23-11-9-17)13-24-21(20)26-22-25-19(14-28-22)15-6-7-15;;/h1-5,8-15H,6-7H2,(H,24,25,26);2*1H
InChIKeyCVRIFMZHWBOERG-UHFFFAOYSA-N
XLogP7.34
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine;dihydrochloride?
The IUPAC name of 4-cyclopropyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine;dihydrochloride (CID 87228822) is 4-cyclopropyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine;dihydrochloride.
What is the SMILES notation for 4-cyclopropyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine;dihydrochloride?
The canonical SMILES for 4-cyclopropyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine;dihydrochloride is Cl.Cl.c1ccc(Oc2cc(Sc3ccncc3)cnc2Nc2nc(C3CC3)cs2)cc1.
What is the InChIKey of 4-cyclopropyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine;dihydrochloride?
The InChIKey is CVRIFMZHWBOERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4OS2.2ClH/c1-2-4-16(5-3-1)27-20-12-18(29-17-8-10-23-11-9-17)13-24-21(20)26-22-25-19(14-28-22)15-6-7-15;;/h1-5,8-15H,6-7H2,(H,24,25,26);2*1H.
What are the key properties of 4-cyclopropyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine;dihydrochloride?
4-cyclopropyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine;dihydrochloride has a molecular weight of 491.47 g/mol, XLogP of 7.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine;dihydrochloride is sourced from PubChem (CID 87228822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).