4-methyl-N-[3-phenylmethoxy-5-[phenyl(piperidin-4-yl)methyl]sulfanyl-2-pyridinyl]-1,3-thiazol-2-amine

C28H30N4OS2 — CID 16661002

IUPAC4-methyl-N-[3-phenylmethoxy-5-[phenyl(piperidin-4-yl)methyl]sulfanyl-2-pyridinyl]-1,3-thiazol-2-amine
SMILESCc1csc(Nc2ncc(SC(c3ccccc3)C3CCNCC3)cc2OCc2ccccc2)n1
InChIInChI=1S/C28H30N4OS2/c1-20-19-34-28(31-20)32-27-25(33-18-21-8-4-2-5-9-21)16-24(17-30-27)35-26(22-10-6-3-7-11-22)23-12-14-29-15-13-23/h2-11,16-17,19,23,26,29H,12-15,18H2,1H3,(H,30,31,32)
InChIKeyBPCQIUFYLPLEHA-UHFFFAOYSA-N
MW502.71 g/mol
LogP7.00
Rot. Bonds9

About 4-methyl-N-[3-phenylmethoxy-5-[phenyl(piperidin-4-yl)methyl]sulfanyl-2-pyridinyl]-1,3-thiazol-2-amine

4-methyl-N-[3-phenylmethoxy-5-[phenyl(piperidin-4-yl)methyl]sulfanyl-2-pyridinyl]-1,3-thiazol-2-amine (PubChem CID 16661002) has the molecular formula C28H30N4OS2 and a molecular weight of 502.71 g/mol. Its IUPAC name is 4-methyl-N-[3-phenylmethoxy-5-[phenyl(piperidin-4-yl)methyl]sulfanyl-2-pyridinyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-methyl-N-[3-phenylmethoxy-5-[phenyl(piperidin-4-yl)methyl]sulfanyl-2-pyridinyl]-1,3-thiazol-2-amine
PubChem CID16661002
Molecular FormulaC28H30N4OS2
Molecular Weight502.71 g/mol
Exact Mass502.19
IUPAC Name4-methyl-N-[3-phenylmethoxy-5-[phenyl(piperidin-4-yl)methyl]sulfanyl-2-pyridinyl]-1,3-thiazol-2-amine
SMILESCc1csc(Nc2ncc(SC(c3ccccc3)C3CCNCC3)cc2OCc2ccccc2)n1
InChIInChI=1S/C28H30N4OS2/c1-20-19-34-28(31-20)32-27-25(33-18-21-8-4-2-5-9-21)16-24(17-30-27)35-26(22-10-6-3-7-11-22)23-12-14-29-15-13-23/h2-11,16-17,19,23,26,29H,12-15,18H2,1H3,(H,30,31,32)
InChIKeyBPCQIUFYLPLEHA-UHFFFAOYSA-N
XLogP7.00
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.71
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-phenylmethoxy-5-[phenyl(piperidin-4-yl)methyl]sulfanyl-2-pyridinyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-methyl-N-[3-phenylmethoxy-5-[phenyl(piperidin-4-yl)methyl]sulfanyl-2-pyridinyl]-1,3-thiazol-2-amine (CID 16661002) is 4-methyl-N-[3-phenylmethoxy-5-[phenyl(piperidin-4-yl)methyl]sulfanyl-2-pyridinyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-methyl-N-[3-phenylmethoxy-5-[phenyl(piperidin-4-yl)methyl]sulfanyl-2-pyridinyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-methyl-N-[3-phenylmethoxy-5-[phenyl(piperidin-4-yl)methyl]sulfanyl-2-pyridinyl]-1,3-thiazol-2-amine is Cc1csc(Nc2ncc(SC(c3ccccc3)C3CCNCC3)cc2OCc2ccccc2)n1.
What is the InChIKey of 4-methyl-N-[3-phenylmethoxy-5-[phenyl(piperidin-4-yl)methyl]sulfanyl-2-pyridinyl]-1,3-thiazol-2-amine?
The InChIKey is BPCQIUFYLPLEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4OS2/c1-20-19-34-28(31-20)32-27-25(33-18-21-8-4-2-5-9-21)16-24(17-30-27)35-26(22-10-6-3-7-11-22)23-12-14-29-15-13-23/h2-11,16-17,19,23,26,29H,12-15,18H2,1H3,(H,30,31,32).
What are the key properties of 4-methyl-N-[3-phenylmethoxy-5-[phenyl(piperidin-4-yl)methyl]sulfanyl-2-pyridinyl]-1,3-thiazol-2-amine?
4-methyl-N-[3-phenylmethoxy-5-[phenyl(piperidin-4-yl)methyl]sulfanyl-2-pyridinyl]-1,3-thiazol-2-amine has a molecular weight of 502.71 g/mol, XLogP of 7.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-phenylmethoxy-5-[phenyl(piperidin-4-yl)methyl]sulfanyl-2-pyridinyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 16661002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).