N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide

C19H21FN4O3S2 — CID 155590265

IUPACN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc2sc(-c3cncs3)cc2c1NC1COC1
InChIInChI=1S/C19H21FN4O3S2/c1-19(2,26)15(20)6-22-17(25)12-4-23-18-11(16(12)24-10-7-27-8-10)3-13(29-18)14-5-21-9-28-14/h3-5,9-10,15,26H,6-8H2,1-2H3,(H,22,25)(H,23,24)/t15-/m1/s1
InChIKeyYXMAGRVSHUNGHA-OAHLLOKOSA-N
MW436.53 g/mol
LogP3.07
Rot. Bonds7

About N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide (PubChem CID 155590265) has the molecular formula C19H21FN4O3S2 and a molecular weight of 436.53 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide
PubChem CID155590265
Molecular FormulaC19H21FN4O3S2
Molecular Weight436.53 g/mol
Exact Mass436.10
IUPAC NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc2sc(-c3cncs3)cc2c1NC1COC1
InChIInChI=1S/C19H21FN4O3S2/c1-19(2,26)15(20)6-22-17(25)12-4-23-18-11(16(12)24-10-7-27-8-10)3-13(29-18)14-5-21-9-28-14/h3-5,9-10,15,26H,6-8H2,1-2H3,(H,22,25)(H,23,24)/t15-/m1/s1
InChIKeyYXMAGRVSHUNGHA-OAHLLOKOSA-N
XLogP3.07
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide (CID 155590265) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc2sc(-c3cncs3)cc2c1NC1COC1.
What is the InChIKey of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is YXMAGRVSHUNGHA-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21FN4O3S2/c1-19(2,26)15(20)6-22-17(25)12-4-23-18-11(16(12)24-10-7-27-8-10)3-13(29-18)14-5-21-9-28-14/h3-5,9-10,15,26H,6-8H2,1-2H3,(H,22,25)(H,23,24)/t15-/m1/s1.
What are the key properties of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide?
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 436.53 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxetan-3-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 155590265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).