N-[5-(2-chloropyrimidin-4-yl)sulfanyl-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride

C19H16Cl3N5OS2 — CID 87228881

IUPACN-[5-(2-chloropyrimidin-4-yl)sulfanyl-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride
SMILESCc1csc(Nc2ncc(Sc3ccnc(Cl)n3)cc2Oc2ccccc2)n1.Cl.Cl
InChIInChI=1S/C19H14ClN5OS2.2ClH/c1-12-11-27-19(23-12)25-17-15(26-13-5-3-2-4-6-13)9-14(10-22-17)28-16-7-8-21-18(20)24-16;;/h2-11H,1H3,(H,22,23,25);2*1H
InChIKeyHOJRPZJOKXGRJP-UHFFFAOYSA-N
MW500.86 g/mol
LogP6.82
Rot. Bonds6

About N-[5-(2-chloropyrimidin-4-yl)sulfanyl-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride

N-[5-(2-chloropyrimidin-4-yl)sulfanyl-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride (PubChem CID 87228881) has the molecular formula C19H16Cl3N5OS2 and a molecular weight of 500.86 g/mol. Its IUPAC name is N-[5-(2-chloropyrimidin-4-yl)sulfanyl-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride.

Molecular Properties

Compound NameN-[5-(2-chloropyrimidin-4-yl)sulfanyl-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride
PubChem CID87228881
Molecular FormulaC19H16Cl3N5OS2
Molecular Weight500.86 g/mol
Exact Mass498.99
IUPAC NameN-[5-(2-chloropyrimidin-4-yl)sulfanyl-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride
SMILESCc1csc(Nc2ncc(Sc3ccnc(Cl)n3)cc2Oc2ccccc2)n1.Cl.Cl
InChIInChI=1S/C19H14ClN5OS2.2ClH/c1-12-11-27-19(23-12)25-17-15(26-13-5-3-2-4-6-13)9-14(10-22-17)28-16-7-8-21-18(20)24-16;;/h2-11H,1H3,(H,22,23,25);2*1H
InChIKeyHOJRPZJOKXGRJP-UHFFFAOYSA-N
XLogP6.82
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.86
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloropyrimidin-4-yl)sulfanyl-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride?
The IUPAC name of N-[5-(2-chloropyrimidin-4-yl)sulfanyl-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride (CID 87228881) is N-[5-(2-chloropyrimidin-4-yl)sulfanyl-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride.
What is the SMILES notation for N-[5-(2-chloropyrimidin-4-yl)sulfanyl-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride?
The canonical SMILES for N-[5-(2-chloropyrimidin-4-yl)sulfanyl-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride is Cc1csc(Nc2ncc(Sc3ccnc(Cl)n3)cc2Oc2ccccc2)n1.Cl.Cl.
What is the InChIKey of N-[5-(2-chloropyrimidin-4-yl)sulfanyl-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride?
The InChIKey is HOJRPZJOKXGRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5OS2.2ClH/c1-12-11-27-19(23-12)25-17-15(26-13-5-3-2-4-6-13)9-14(10-22-17)28-16-7-8-21-18(20)24-16;;/h2-11H,1H3,(H,22,23,25);2*1H.
What are the key properties of N-[5-(2-chloropyrimidin-4-yl)sulfanyl-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride?
N-[5-(2-chloropyrimidin-4-yl)sulfanyl-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride has a molecular weight of 500.86 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chloropyrimidin-4-yl)sulfanyl-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride is sourced from PubChem (CID 87228881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).