2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine

C26H36N6O2S2 — CID 122491354

About 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine

2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 122491354) has the molecular formula C26H36N6O2S2 and a molecular weight of 528.75 g/mol. Its IUPAC name is 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
• PubChem CID: 122491354
• Molecular Formula: C26H36N6O2S2
• Molecular Weight: 528.75 g/mol
• Exact Mass: 528.23
• IUPAC Name: 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
• SMILES: CCCc1sc(-c2ccc(OC)c(OCCN3CCCCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1
• InChI: InChI=1S/C26H36N6O2S2/c1-4-8-21-24(17(2)35-26-29-22(27)16-23(28)30-26)31-25(36-21)18-9-10-19(33-3)20(15-18)34-14-13-32-11-6-5-7-12-32/h9-10,15-17H,4-8,11-14H2,1-3H3,(H4,27,28,29,30)/t17-/m0/s1
• InChIKey: UOZIXLDEPQAMOX-KRWDZBQOSA-N
• XLogP: 5.44
• TPSA: 112.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.75
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?

The IUPAC name of 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (CID 122491354) is 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.

What is the SMILES notation for 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?

The canonical SMILES for 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is CCCc1sc(-c2ccc(OC)c(OCCN3CCCCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1.

What is the InChIKey of 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?

The InChIKey is UOZIXLDEPQAMOX-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H36N6O2S2/c1-4-8-21-24(17(2)35-26-29-22(27)16-23(28)30-26)31-25(36-21)18-9-10-19(33-3)20(15-18)34-14-13-32-11-6-5-7-12-32/h9-10,15-17H,4-8,11-14H2,1-3H3,(H4,27,28,29,30)/t17-/m0/s1.

What are the key properties of 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?

2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 528.75 g/mol, XLogP of 5.44, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 122491354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).