tert-butyl N-[[6-[[5-[[3-fluoro-2-[(2-hydroxy-2-phenylpentyl)carbamoyl]-4-pyridinyl]sulfanyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methyl]carbamate

C31H35FN6O4S2 — CID 59200491

About tert-butyl N-[[6-[[5-[[3-fluoro-2-[(2-hydroxy-2-phenylpentyl)carbamoyl]-4-pyridinyl]sulfanyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methyl]carbamate

tert-butyl N-[[6-[[5-[[3-fluoro-2-[(2-hydroxy-2-phenylpentyl)carbamoyl]-4-pyridinyl]sulfanyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methyl]carbamate (PubChem CID 59200491) has the molecular formula C31H35FN6O4S2 and a molecular weight of 638.79 g/mol. Its IUPAC name is tert-butyl N-[[6-[[5-[[3-fluoro-2-[(2-hydroxy-2-phenylpentyl)carbamoyl]-4-pyridinyl]sulfanyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[[5-[[3-fluoro-2-[(2-hydroxy-2-phenylpentyl)carbamoyl]-4-pyridinyl]sulfanyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methyl]carbamate
• PubChem CID: 59200491
• Molecular Formula: C31H35FN6O4S2
• Molecular Weight: 638.79 g/mol
• Exact Mass: 638.21
• IUPAC Name: tert-butyl N-[[6-[[5-[[3-fluoro-2-[(2-hydroxy-2-phenylpentyl)carbamoyl]-4-pyridinyl]sulfanyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methyl]carbamate
• SMILES: CCCC(O)(CNC(=O)c1nccc(Sc2cnc(Nc3ccc(CNC(=O)OC(C)(C)C)cn3)s2)c1F)c1ccccc1
• InChI: InChI=1S/C31H35FN6O4S2/c1-5-14-31(41,21-9-7-6-8-10-21)19-37-27(39)26-25(32)22(13-15-33-26)43-24-18-35-28(44-24)38-23-12-11-20(16-34-23)17-36-29(40)42-30(2,3)4/h6-13,15-16,18,41H,5,14,17,19H2,1-4H3,(H,36,40)(H,37,39)(H,34,35,38)
• InChIKey: PHMHVMVYKBOKBL-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 138.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.79
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[[5-[[3-fluoro-2-[(2-hydroxy-2-phenylpentyl)carbamoyl]-4-pyridinyl]sulfanyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[6-[[5-[[3-fluoro-2-[(2-hydroxy-2-phenylpentyl)carbamoyl]-4-pyridinyl]sulfanyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methyl]carbamate (CID 59200491) is tert-butyl N-[[6-[[5-[[3-fluoro-2-[(2-hydroxy-2-phenylpentyl)carbamoyl]-4-pyridinyl]sulfanyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[6-[[5-[[3-fluoro-2-[(2-hydroxy-2-phenylpentyl)carbamoyl]-4-pyridinyl]sulfanyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[6-[[5-[[3-fluoro-2-[(2-hydroxy-2-phenylpentyl)carbamoyl]-4-pyridinyl]sulfanyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methyl]carbamate is CCCC(O)(CNC(=O)c1nccc(Sc2cnc(Nc3ccc(CNC(=O)OC(C)(C)C)cn3)s2)c1F)c1ccccc1.

What is the InChIKey of tert-butyl N-[[6-[[5-[[3-fluoro-2-[(2-hydroxy-2-phenylpentyl)carbamoyl]-4-pyridinyl]sulfanyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methyl]carbamate?

The InChIKey is PHMHVMVYKBOKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O4S2/c1-5-14-31(41,21-9-7-6-8-10-21)19-37-27(39)26-25(32)22(13-15-33-26)43-24-18-35-28(44-24)38-23-12-11-20(16-34-23)17-36-29(40)42-30(2,3)4/h6-13,15-16,18,41H,5,14,17,19H2,1-4H3,(H,36,40)(H,37,39)(H,34,35,38).

What are the key properties of tert-butyl N-[[6-[[5-[[3-fluoro-2-[(2-hydroxy-2-phenylpentyl)carbamoyl]-4-pyridinyl]sulfanyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methyl]carbamate?

tert-butyl N-[[6-[[5-[[3-fluoro-2-[(2-hydroxy-2-phenylpentyl)carbamoyl]-4-pyridinyl]sulfanyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methyl]carbamate has a molecular weight of 638.79 g/mol, XLogP of 6.41, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[[5-[[3-fluoro-2-[(2-hydroxy-2-phenylpentyl)carbamoyl]-4-pyridinyl]sulfanyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 59200491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).