N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-2-carboxamide

C23H26ClN3O5S — CID 155257040

IUPACN-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-2-carboxamide
SMILESCc1csc(C(=O)NC23CCC(NC(=O)[C@H]4C[C@@H](O)c5cc(Cl)ccc5O4)(CC2)C[C@@H]3O)n1
InChIInChI=1S/C23H26ClN3O5S/c1-12-11-33-21(25-12)20(31)27-23-6-4-22(5-7-23,10-18(23)29)26-19(30)17-9-15(28)14-8-13(24)2-3-16(14)32-17/h2-3,8,11,15,17-18,28-29H,4-7,9-10H2,1H3,(H,26,30)(H,27,31)/t15-,17-,18+,22?,23?/m1/s1
InChIKeyXPJAQDATAGBEBL-UKZWBSHYSA-N
MW492.00 g/mol
LogP2.65
Rot. Bonds4

About N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-2-carboxamide

N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-2-carboxamide (PubChem CID 155257040) has the molecular formula C23H26ClN3O5S and a molecular weight of 492.00 g/mol. Its IUPAC name is N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-2-carboxamide
PubChem CID155257040
Molecular FormulaC23H26ClN3O5S
Molecular Weight492.00 g/mol
Exact Mass491.13
IUPAC NameN-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-2-carboxamide
SMILESCc1csc(C(=O)NC23CCC(NC(=O)[C@H]4C[C@@H](O)c5cc(Cl)ccc5O4)(CC2)C[C@@H]3O)n1
InChIInChI=1S/C23H26ClN3O5S/c1-12-11-33-21(25-12)20(31)27-23-6-4-22(5-7-23,10-18(23)29)26-19(30)17-9-15(28)14-8-13(24)2-3-16(14)32-17/h2-3,8,11,15,17-18,28-29H,4-7,9-10H2,1H3,(H,26,30)(H,27,31)/t15-,17-,18+,22?,23?/m1/s1
InChIKeyXPJAQDATAGBEBL-UKZWBSHYSA-N
XLogP2.65
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-2-carboxamide (CID 155257040) is N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-2-carboxamide is Cc1csc(C(=O)NC23CCC(NC(=O)[C@H]4C[C@@H](O)c5cc(Cl)ccc5O4)(CC2)C[C@@H]3O)n1.
What is the InChIKey of N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-2-carboxamide?
The InChIKey is XPJAQDATAGBEBL-UKZWBSHYSA-N. The full InChI is InChI=1S/C23H26ClN3O5S/c1-12-11-33-21(25-12)20(31)27-23-6-4-22(5-7-23,10-18(23)29)26-19(30)17-9-15(28)14-8-13(24)2-3-16(14)32-17/h2-3,8,11,15,17-18,28-29H,4-7,9-10H2,1H3,(H,26,30)(H,27,31)/t15-,17-,18+,22?,23?/m1/s1.
What are the key properties of N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-2-carboxamide?
N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 492.00 g/mol, XLogP of 2.65, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 155257040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).