tert-butyl 4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidine-1-carboxylate

C38H41N5O3S2 — CID 86631503

About tert-butyl 4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidine-1-carboxylate

tert-butyl 4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidine-1-carboxylate (PubChem CID 86631503) has the molecular formula C38H41N5O3S2 and a molecular weight of 679.91 g/mol. Its IUPAC name is tert-butyl 4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidine-1-carboxylate
• PubChem CID: 86631503
• Molecular Formula: C38H41N5O3S2
• Molecular Weight: 679.91 g/mol
• Exact Mass: 679.27
• IUPAC Name: tert-butyl 4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C(Sc2cnc(Nc3nc(CCc4ccccc4)cs3)c(Oc3ccccc3)c2)c2ccccn2)CC1
• InChI: InChI=1S/C38H41N5O3S2/c1-38(2,3)46-37(44)43-22-19-28(20-23-43)34(32-16-10-11-21-39-32)48-31-24-33(45-30-14-8-5-9-15-30)35(40-25-31)42-36-41-29(26-47-36)18-17-27-12-6-4-7-13-27/h4-16,21,24-26,28,34H,17-20,22-23H2,1-3H3,(H,40,41,42)
• InChIKey: IEWZTUBSEUETSG-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.91
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidine-1-carboxylate (CID 86631503) is tert-butyl 4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(Sc2cnc(Nc3nc(CCc4ccccc4)cs3)c(Oc3ccccc3)c2)c2ccccn2)CC1.

What is the InChIKey of tert-butyl 4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidine-1-carboxylate?

The InChIKey is IEWZTUBSEUETSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N5O3S2/c1-38(2,3)46-37(44)43-22-19-28(20-23-43)34(32-16-10-11-21-39-32)48-31-24-33(45-30-14-8-5-9-15-30)35(40-25-31)42-36-41-29(26-47-36)18-17-27-12-6-4-7-13-27/h4-16,21,24-26,28,34H,17-20,22-23H2,1-3H3,(H,40,41,42).

What are the key properties of tert-butyl 4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidine-1-carboxylate?

tert-butyl 4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidine-1-carboxylate has a molecular weight of 679.91 g/mol, XLogP of 9.73, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 86631503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).