(2R,4R)-6-chloro-N-[3-[2-(3-cyanocyclobutyl)oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide

C23H22ClN3O4S — CID 155254206

IUPAC(2R,4R)-6-chloro-N-[3-[2-(3-cyanocyclobutyl)oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
SMILESN#CC1CC(Oc2nc(C34CC(NC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)cs2)C1
InChIInChI=1S/C23H22ClN3O4S/c24-13-1-2-17-15(5-13)16(28)6-18(31-17)20(29)27-23-9-22(10-23,11-23)19-8-32-21(26-19)30-14-3-12(4-14)7-25/h1-2,5,8,12,14,16,18,28H,3-4,6,9-11H2,(H,27,29)/t12?,14?,16-,18-,22?,23?/m1/s1
InChIKeyGHLZYEDNTQPCRU-ROXATHFLSA-N
MW471.97 g/mol
LogP3.65
Rot. Bonds5

About (2R,4R)-6-chloro-N-[3-[2-(3-cyanocyclobutyl)oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide

(2R,4R)-6-chloro-N-[3-[2-(3-cyanocyclobutyl)oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155254206) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is (2R,4R)-6-chloro-N-[3-[2-(3-cyanocyclobutyl)oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-6-chloro-N-[3-[2-(3-cyanocyclobutyl)oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID155254206
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC Name(2R,4R)-6-chloro-N-[3-[2-(3-cyanocyclobutyl)oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
SMILESN#CC1CC(Oc2nc(C34CC(NC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)cs2)C1
InChIInChI=1S/C23H22ClN3O4S/c24-13-1-2-17-15(5-13)16(28)6-18(31-17)20(29)27-23-9-22(10-23,11-23)19-8-32-21(26-19)30-14-3-12(4-14)7-25/h1-2,5,8,12,14,16,18,28H,3-4,6,9-11H2,(H,27,29)/t12?,14?,16-,18-,22?,23?/m1/s1
InChIKeyGHLZYEDNTQPCRU-ROXATHFLSA-N
XLogP3.65
TPSA104.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,4R)-6-chloro-N-[3-[2-(3-cyanocyclobutyl)oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-6-chloro-N-[3-[2-(3-cyanocyclobutyl)oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2R,4R)-6-chloro-N-[3-[2-(3-cyanocyclobutyl)oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide (CID 155254206) is (2R,4R)-6-chloro-N-[3-[2-(3-cyanocyclobutyl)oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2R,4R)-6-chloro-N-[3-[2-(3-cyanocyclobutyl)oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2R,4R)-6-chloro-N-[3-[2-(3-cyanocyclobutyl)oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide is N#CC1CC(Oc2nc(C34CC(NC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)cs2)C1.
What is the InChIKey of (2R,4R)-6-chloro-N-[3-[2-(3-cyanocyclobutyl)oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is GHLZYEDNTQPCRU-ROXATHFLSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c24-13-1-2-17-15(5-13)16(28)6-18(31-17)20(29)27-23-9-22(10-23,11-23)19-8-32-21(26-19)30-14-3-12(4-14)7-25/h1-2,5,8,12,14,16,18,28H,3-4,6,9-11H2,(H,27,29)/t12?,14?,16-,18-,22?,23?/m1/s1.
What are the key properties of (2R,4R)-6-chloro-N-[3-[2-(3-cyanocyclobutyl)oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?
(2R,4R)-6-chloro-N-[3-[2-(3-cyanocyclobutyl)oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 471.97 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-6-chloro-N-[3-[2-(3-cyanocyclobutyl)oxy-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155254206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).