N-[3-phenylmethoxy-5-[piperidin-4-yl(pyridin-2-yl)methyl]sulfanyl-2-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-amine

C29H28N6OS2 — CID 16661447

IUPACN-[3-phenylmethoxy-5-[piperidin-4-yl(pyridin-2-yl)methyl]sulfanyl-2-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILESc1ccc(COc2cc(SC(c3ccccn3)C3CCNCC3)cnc2Nc2nc3cccnc3s2)cc1
InChIInChI=1S/C29H28N6OS2/c1-2-7-20(8-3-1)19-36-25-17-22(18-33-27(25)35-29-34-24-10-6-14-32-28(24)38-29)37-26(21-11-15-30-16-12-21)23-9-4-5-13-31-23/h1-10,13-14,17-18,21,26,30H,11-12,15-16,19H2,(H,33,34,35)
InChIKeyBGDUCXBYZWWZRY-UHFFFAOYSA-N
MW540.72 g/mol
LogP6.64
Rot. Bonds9

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

N-[3-phenylmethoxy-5-[piperidin-4-yl(pyridin-2-yl)methyl]sulfanyl-2-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-amine (PubChem CID 16661447) has the molecular formula C29H28N6OS2 and a molecular weight of 540.72 g/mol. Its IUPAC name is N-[3-phenylmethoxy-5-[piperidin-4-yl(pyridin-2-yl)methyl]sulfanyl-2-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-amine.

Molecular Properties

Compound NameN-[3-phenylmethoxy-5-[piperidin-4-yl(pyridin-2-yl)methyl]sulfanyl-2-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
PubChem CID16661447
Molecular FormulaC29H28N6OS2
Molecular Weight540.72 g/mol
Exact Mass540.18
IUPAC NameN-[3-phenylmethoxy-5-[piperidin-4-yl(pyridin-2-yl)methyl]sulfanyl-2-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILESc1ccc(COc2cc(SC(c3ccccn3)C3CCNCC3)cnc2Nc2nc3cccnc3s2)cc1
InChIInChI=1S/C29H28N6OS2/c1-2-7-20(8-3-1)19-36-25-17-22(18-33-27(25)35-29-34-24-10-6-14-32-28(24)38-29)37-26(21-11-15-30-16-12-21)23-9-4-5-13-31-23/h1-10,13-14,17-18,21,26,30H,11-12,15-16,19H2,(H,33,34,35)
InChIKeyBGDUCXBYZWWZRY-UHFFFAOYSA-N
XLogP6.64
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.72
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-phenylmethoxy-5-[piperidin-4-yl(pyridin-2-yl)methyl]sulfanyl-2-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The IUPAC name of N-[3-phenylmethoxy-5-[piperidin-4-yl(pyridin-2-yl)methyl]sulfanyl-2-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-amine (CID 16661447) is N-[3-phenylmethoxy-5-[piperidin-4-yl(pyridin-2-yl)methyl]sulfanyl-2-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-amine.
What is the SMILES notation for N-[3-phenylmethoxy-5-[piperidin-4-yl(pyridin-2-yl)methyl]sulfanyl-2-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The canonical SMILES for N-[3-phenylmethoxy-5-[piperidin-4-yl(pyridin-2-yl)methyl]sulfanyl-2-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-amine is c1ccc(COc2cc(SC(c3ccccn3)C3CCNCC3)cnc2Nc2nc3cccnc3s2)cc1.
What is the InChIKey of N-[3-phenylmethoxy-5-[piperidin-4-yl(pyridin-2-yl)methyl]sulfanyl-2-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The InChIKey is BGDUCXBYZWWZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6OS2/c1-2-7-20(8-3-1)19-36-25-17-22(18-33-27(25)35-29-34-24-10-6-14-32-28(24)38-29)37-26(21-11-15-30-16-12-21)23-9-4-5-13-31-23/h1-10,13-14,17-18,21,26,30H,11-12,15-16,19H2,(H,33,34,35).
What are the key properties of N-[3-phenylmethoxy-5-[piperidin-4-yl(pyridin-2-yl)methyl]sulfanyl-2-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
N-[3-phenylmethoxy-5-[piperidin-4-yl(pyridin-2-yl)methyl]sulfanyl-2-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-amine has a molecular weight of 540.72 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-phenylmethoxy-5-[piperidin-4-yl(pyridin-2-yl)methyl]sulfanyl-2-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-amine is sourced from PubChem (CID 16661447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).