2-(4-cyclopropylsulfonylphenyl)-2-[(1R,3R)-3-hydroxycyclopentyl]oxyimino-N-[5-[(3R)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide

About 2-(4-cyclopropylsulfonylphenyl)-2-[(1R,3R)-3-hydroxycyclopentyl]oxyimino-N-[5-[(3R)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide

2-(4-cyclopropylsulfonylphenyl)-2-[(1R,3R)-3-hydroxycyclopentyl]oxyimino-N-[5-[(3R)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide (PubChem CID 90963047) has the molecular formula C27H31N5O6S2 and a molecular weight of 585.71 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-2-[(1R,3R)-3-hydroxycyclopentyl]oxyimino-N-[5-[(3R)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide.

Molecular Properties

Compound Name	2-(4-cyclopropylsulfonylphenyl)-2-[(1R,3R)-3-hydroxycyclopentyl]oxyimino-N-[5-[(3R)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
PubChem CID	90963047
Molecular Formula	C27H31N5O6S2
Molecular Weight	585.71 g/mol
Exact Mass	585.17
IUPAC Name	2-(4-cyclopropylsulfonylphenyl)-2-[(1R,3R)-3-hydroxycyclopentyl]oxyimino-N-[5-[(3R)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
SMILES	CN1CC[C@@H](Oc2ccc3nc(NC(=O)C(=NO[C@@H]4CC[C@@H](O)C4)c4ccc(S(=O)(=O)C5CC5)cc4)sc3n2)C1
InChI	InChI=1S/C27H31N5O6S2/c1-32-13-12-19(15-32)37-23-11-10-22-26(29-23)39-27(28-22)30-25(34)24(31-38-18-5-4-17(33)14-18)16-2-6-20(7-3-16)40(35,36)21-8-9-21/h2-3,6-7,10-11,17-19,21,33H,4-5,8-9,12-15H2,1H3,(H,28,30,34)/t17-,18-,19-/m1/s1
InChIKey	HGUJAMDYJQHIGK-GUDVDZBRSA-N
XLogP	2.98
TPSA	143.31 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-2-[(1R,3R)-3-hydroxycyclopentyl]oxyimino-N-[5-[(3R)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?

The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-2-[(1R,3R)-3-hydroxycyclopentyl]oxyimino-N-[5-[(3R)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide (CID 90963047) is 2-(4-cyclopropylsulfonylphenyl)-2-[(1R,3R)-3-hydroxycyclopentyl]oxyimino-N-[5-[(3R)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide.

What is the SMILES notation for 2-(4-cyclopropylsulfonylphenyl)-2-[(1R,3R)-3-hydroxycyclopentyl]oxyimino-N-[5-[(3R)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?

The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-2-[(1R,3R)-3-hydroxycyclopentyl]oxyimino-N-[5-[(3R)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide is CN1CC[C@@H](Oc2ccc3nc(NC(=O)C(=NO[C@@H]4CC[C@@H](O)C4)c4ccc(S(=O)(=O)C5CC5)cc4)sc3n2)C1.

What is the InChIKey of 2-(4-cyclopropylsulfonylphenyl)-2-[(1R,3R)-3-hydroxycyclopentyl]oxyimino-N-[5-[(3R)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?

The InChIKey is HGUJAMDYJQHIGK-GUDVDZBRSA-N. The full InChI is InChI=1S/C27H31N5O6S2/c1-32-13-12-19(15-32)37-23-11-10-22-26(29-23)39-27(28-22)30-25(34)24(31-38-18-5-4-17(33)14-18)16-2-6-20(7-3-16)40(35,36)21-8-9-21/h2-3,6-7,10-11,17-19,21,33H,4-5,8-9,12-15H2,1H3,(H,28,30,34)/t17-,18-,19-/m1/s1.

What are the key properties of 2-(4-cyclopropylsulfonylphenyl)-2-[(1R,3R)-3-hydroxycyclopentyl]oxyimino-N-[5-[(3R)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide?

2-(4-cyclopropylsulfonylphenyl)-2-[(1R,3R)-3-hydroxycyclopentyl]oxyimino-N-[5-[(3R)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide has a molecular weight of 585.71 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropylsulfonylphenyl)-2-[(1R,3R)-3-hydroxycyclopentyl]oxyimino-N-[5-[(3R)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide is sourced from PubChem (CID 90963047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).