1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea

C23H18FN5O2S — CID 171400993

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea
SMILES[C-]#[N+]C1(c2cc(F)ccc2-c2ccc([C@H](CO)NC(=O)Nc3csc(C#C)n3)nc2)CC1
InChIInChI=1S/C23H18FN5O2S/c1-3-21-28-20(13-32-21)29-22(31)27-19(12-30)18-7-4-14(11-26-18)16-6-5-15(24)10-17(16)23(25-2)8-9-23/h1,4-7,10-11,13,19,30H,8-9,12H2,(H2,27,29,31)/t19-/m0/s1
InChIKeyMIESCTDQFOFNHX-IBGZPJMESA-N
MW447.50 g/mol
LogP4.09
Rot. Bonds6

About 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea (PubChem CID 171400993) has the molecular formula C23H18FN5O2S and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea
PubChem CID171400993
Molecular FormulaC23H18FN5O2S
Molecular Weight447.50 g/mol
Exact Mass447.12
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea
SMILES[C-]#[N+]C1(c2cc(F)ccc2-c2ccc([C@H](CO)NC(=O)Nc3csc(C#C)n3)nc2)CC1
InChIInChI=1S/C23H18FN5O2S/c1-3-21-28-20(13-32-21)29-22(31)27-19(12-30)18-7-4-14(11-26-18)16-6-5-15(24)10-17(16)23(25-2)8-9-23/h1,4-7,10-11,13,19,30H,8-9,12H2,(H2,27,29,31)/t19-/m0/s1
InChIKeyMIESCTDQFOFNHX-IBGZPJMESA-N
XLogP4.09
TPSA91.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea (CID 171400993) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea.
What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea is [C-]#[N+]C1(c2cc(F)ccc2-c2ccc([C@H](CO)NC(=O)Nc3csc(C#C)n3)nc2)CC1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea?
The InChIKey is MIESCTDQFOFNHX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H18FN5O2S/c1-3-21-28-20(13-32-21)29-22(31)27-19(12-30)18-7-4-14(11-26-18)16-6-5-15(24)10-17(16)23(25-2)8-9-23/h1,4-7,10-11,13,19,30H,8-9,12H2,(H2,27,29,31)/t19-/m0/s1.
What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea has a molecular weight of 447.50 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[4-fluoro-2-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea is sourced from PubChem (CID 171400993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).