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

C20H25FN4O3S2 — CID 155590351

IUPACN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methoxy-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide
SMILESCOc1ncc(-c2cc3c(NC(C)C)c(C(=O)NC[C@@H](F)C(C)(C)O)cnc3s2)s1
InChIInChI=1S/C20H25FN4O3S2/c1-10(2)25-16-11-6-13(14-8-24-19(28-5)30-14)29-18(11)23-7-12(16)17(26)22-9-15(21)20(3,4)27/h6-8,10,15,27H,9H2,1-5H3,(H,22,26)(H,23,25)/t15-/m1/s1
InChIKeyXQISHIWJDRDTKJ-OAHLLOKOSA-N
MW452.58 g/mol
LogP4.09
Rot. Bonds8

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

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methoxy-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide (PubChem CID 155590351) has the molecular formula C20H25FN4O3S2 and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methoxy-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methoxy-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide
PubChem CID155590351
Molecular FormulaC20H25FN4O3S2
Molecular Weight452.58 g/mol
Exact Mass452.14
IUPAC NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methoxy-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide
SMILESCOc1ncc(-c2cc3c(NC(C)C)c(C(=O)NC[C@@H](F)C(C)(C)O)cnc3s2)s1
InChIInChI=1S/C20H25FN4O3S2/c1-10(2)25-16-11-6-13(14-8-24-19(28-5)30-14)29-18(11)23-7-12(16)17(26)22-9-15(21)20(3,4)27/h6-8,10,15,27H,9H2,1-5H3,(H,22,26)(H,23,25)/t15-/m1/s1
InChIKeyXQISHIWJDRDTKJ-OAHLLOKOSA-N
XLogP4.09
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.09
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]-2-(2-methoxy-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methoxy-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide (CID 155590351) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methoxy-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methoxy-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methoxy-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide is COc1ncc(-c2cc3c(NC(C)C)c(C(=O)NC[C@@H](F)C(C)(C)O)cnc3s2)s1.
What is the InChIKey of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methoxy-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is XQISHIWJDRDTKJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25FN4O3S2/c1-10(2)25-16-11-6-13(14-8-24-19(28-5)30-14)29-18(11)23-7-12(16)17(26)22-9-15(21)20(3,4)27/h6-8,10,15,27H,9H2,1-5H3,(H,22,26)(H,23,25)/t15-/m1/s1.
What are the key properties of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methoxy-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide?
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methoxy-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 4.09, 8 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]-2-(2-methoxy-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 155590351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).