N-[5-(3-amino-3-methylbutoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide

C29H39N5O7S2 — CID 91616419

About N-[5-(3-amino-3-methylbutoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide

N-[5-(3-amino-3-methylbutoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide (PubChem CID 91616419) has the molecular formula C29H39N5O7S2 and a molecular weight of 633.79 g/mol. Its IUPAC name is N-[5-(3-amino-3-methylbutoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-(3-amino-3-methylbutoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide
• PubChem CID: 91616419
• Molecular Formula: C29H39N5O7S2
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.23
• IUPAC Name: N-[5-(3-amino-3-methylbutoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide
• SMILES: COCCCS(=O)(=O)c1ccc(C(=NO[C@@H]2CC[C@@H](OC)C2)C(=O)Nc2nc3ccc(OCCC(C)(C)N)nc3s2)cc1
• InChI: InChI=1S/C29H39N5O7S2/c1-29(2,30)14-16-40-24-13-12-23-27(32-24)42-28(31-23)33-26(35)25(34-41-21-9-8-20(18-21)39-4)19-6-10-22(11-7-19)43(36,37)17-5-15-38-3/h6-7,10-13,20-21H,5,8-9,14-18,30H2,1-4H3,(H,31,33,35)/t20-,21-/m1/s1
• InChIKey: ZNNBWLCLOXUHMC-NHCUHLMSSA-N
• XLogP: 3.93
• TPSA: 164.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-amino-3-methylbutoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide?

The IUPAC name of N-[5-(3-amino-3-methylbutoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide (CID 91616419) is N-[5-(3-amino-3-methylbutoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide.

What is the SMILES notation for N-[5-(3-amino-3-methylbutoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide?

The canonical SMILES for N-[5-(3-amino-3-methylbutoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide is COCCCS(=O)(=O)c1ccc(C(=NO[C@@H]2CC[C@@H](OC)C2)C(=O)Nc2nc3ccc(OCCC(C)(C)N)nc3s2)cc1.

What is the InChIKey of N-[5-(3-amino-3-methylbutoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide?

The InChIKey is ZNNBWLCLOXUHMC-NHCUHLMSSA-N. The full InChI is InChI=1S/C29H39N5O7S2/c1-29(2,30)14-16-40-24-13-12-23-27(32-24)42-28(31-23)33-26(35)25(34-41-21-9-8-20(18-21)39-4)19-6-10-22(11-7-19)43(36,37)17-5-15-38-3/h6-7,10-13,20-21H,5,8-9,14-18,30H2,1-4H3,(H,31,33,35)/t20-,21-/m1/s1.

What are the key properties of N-[5-(3-amino-3-methylbutoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide?

N-[5-(3-amino-3-methylbutoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide has a molecular weight of 633.79 g/mol, XLogP of 3.93, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-amino-3-methylbutoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 91616419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).