molecular hydrogen;N-(2-phenylethyl)-4-pyridin-3-yl-1,3-thiazol-2-amine;4-phenyl-N-(2-phenylethyl)-1,3-thiazol-2-amine

C33H35N5S2 — CID 142284279

IUPACmolecular hydrogen;N-(2-phenylethyl)-4-pyridin-3-yl-1,3-thiazol-2-amine;4-phenyl-N-(2-phenylethyl)-1,3-thiazol-2-amine
SMILES[H][H].[H][H].c1ccc(CCNc2nc(-c3ccccc3)cs2)cc1.c1ccc(CCNc2nc(-c3cccnc3)cs2)cc1
InChIInChI=1S/C17H16N2S.C16H15N3S.2H2/c1-3-7-14(8-4-1)11-12-18-17-19-16(13-20-17)15-9-5-2-6-10-15;1-2-5-13(6-3-1)8-10-18-16-19-15(12-20-16)14-7-4-9-17-11-14;;/h1-10,13H,11-12H2,(H,18,19);1-7,9,11-12H,8,10H2,(H,18,19);2*1H
InChIKeyCDSGOCDTVXLTPJ-UHFFFAOYSA-N
MW565.81 g/mol
LogP8.82
Rot. Bonds10

About molecular hydrogen;N-(2-phenylethyl)-4-pyridin-3-yl-1,3-thiazol-2-amine;4-phenyl-N-(2-phenylethyl)-1,3-thiazol-2-amine

molecular hydrogen;N-(2-phenylethyl)-4-pyridin-3-yl-1,3-thiazol-2-amine;4-phenyl-N-(2-phenylethyl)-1,3-thiazol-2-amine (PubChem CID 142284279) has the molecular formula C33H35N5S2 and a molecular weight of 565.81 g/mol. Its IUPAC name is molecular hydrogen;N-(2-phenylethyl)-4-pyridin-3-yl-1,3-thiazol-2-amine;4-phenyl-N-(2-phenylethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Namemolecular hydrogen;N-(2-phenylethyl)-4-pyridin-3-yl-1,3-thiazol-2-amine;4-phenyl-N-(2-phenylethyl)-1,3-thiazol-2-amine
PubChem CID142284279
Molecular FormulaC33H35N5S2
Molecular Weight565.81 g/mol
Exact Mass565.23
IUPAC Namemolecular hydrogen;N-(2-phenylethyl)-4-pyridin-3-yl-1,3-thiazol-2-amine;4-phenyl-N-(2-phenylethyl)-1,3-thiazol-2-amine
SMILES[H][H].[H][H].c1ccc(CCNc2nc(-c3ccccc3)cs2)cc1.c1ccc(CCNc2nc(-c3cccnc3)cs2)cc1
InChIInChI=1S/C17H16N2S.C16H15N3S.2H2/c1-3-7-14(8-4-1)11-12-18-17-19-16(13-20-17)15-9-5-2-6-10-15;1-2-5-13(6-3-1)8-10-18-16-19-15(12-20-16)14-7-4-9-17-11-14;;/h1-10,13H,11-12H2,(H,18,19);1-7,9,11-12H,8,10H2,(H,18,19);2*1H
InChIKeyCDSGOCDTVXLTPJ-UHFFFAOYSA-N
XLogP8.82
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.81
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;N-(2-phenylethyl)-4-pyridin-3-yl-1,3-thiazol-2-amine;4-phenyl-N-(2-phenylethyl)-1,3-thiazol-2-amine?
The IUPAC name of molecular hydrogen;N-(2-phenylethyl)-4-pyridin-3-yl-1,3-thiazol-2-amine;4-phenyl-N-(2-phenylethyl)-1,3-thiazol-2-amine (CID 142284279) is molecular hydrogen;N-(2-phenylethyl)-4-pyridin-3-yl-1,3-thiazol-2-amine;4-phenyl-N-(2-phenylethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for molecular hydrogen;N-(2-phenylethyl)-4-pyridin-3-yl-1,3-thiazol-2-amine;4-phenyl-N-(2-phenylethyl)-1,3-thiazol-2-amine?
The canonical SMILES for molecular hydrogen;N-(2-phenylethyl)-4-pyridin-3-yl-1,3-thiazol-2-amine;4-phenyl-N-(2-phenylethyl)-1,3-thiazol-2-amine is [H][H].[H][H].c1ccc(CCNc2nc(-c3ccccc3)cs2)cc1.c1ccc(CCNc2nc(-c3cccnc3)cs2)cc1.
What is the InChIKey of molecular hydrogen;N-(2-phenylethyl)-4-pyridin-3-yl-1,3-thiazol-2-amine;4-phenyl-N-(2-phenylethyl)-1,3-thiazol-2-amine?
The InChIKey is CDSGOCDTVXLTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S.C16H15N3S.2H2/c1-3-7-14(8-4-1)11-12-18-17-19-16(13-20-17)15-9-5-2-6-10-15;1-2-5-13(6-3-1)8-10-18-16-19-15(12-20-16)14-7-4-9-17-11-14;;/h1-10,13H,11-12H2,(H,18,19);1-7,9,11-12H,8,10H2,(H,18,19);2*1H.
What are the key properties of molecular hydrogen;N-(2-phenylethyl)-4-pyridin-3-yl-1,3-thiazol-2-amine;4-phenyl-N-(2-phenylethyl)-1,3-thiazol-2-amine?
molecular hydrogen;N-(2-phenylethyl)-4-pyridin-3-yl-1,3-thiazol-2-amine;4-phenyl-N-(2-phenylethyl)-1,3-thiazol-2-amine has a molecular weight of 565.81 g/mol, XLogP of 8.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;N-(2-phenylethyl)-4-pyridin-3-yl-1,3-thiazol-2-amine;4-phenyl-N-(2-phenylethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 142284279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).