(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-N-[2-(4-phenoxyphenyl)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-5-carboxamide

C23H27N3O5S — CID 137156142

IUPAC(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-N-[2-(4-phenoxyphenyl)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-5-carboxamide
SMILESCC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(=O)NCCc3ccc(Oc4ccccc4)cc3)O[C@@H]2S1
InChIInChI=1S/C23H27N3O5S/c1-2-24-23-26-17-18(27)19(28)20(31-22(17)32-23)21(29)25-13-12-14-8-10-16(11-9-14)30-15-6-4-3-5-7-15/h3-11,17-20,22,27-28H,2,12-13H2,1H3,(H,24,26)(H,25,29)/t17-,18-,19+,20+,22-/m1/s1
InChIKeyOAVDFFZKCRVLQV-JXDTVZCFSA-N
MW457.55 g/mol
LogP1.67
Rot. Bonds7

About (3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-N-[2-(4-phenoxyphenyl)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-5-carboxamide

(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-N-[2-(4-phenoxyphenyl)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-5-carboxamide (PubChem CID 137156142) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-N-[2-(4-phenoxyphenyl)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-N-[2-(4-phenoxyphenyl)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-5-carboxamide
PubChem CID137156142
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-N-[2-(4-phenoxyphenyl)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-5-carboxamide
SMILESCC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(=O)NCCc3ccc(Oc4ccccc4)cc3)O[C@@H]2S1
InChIInChI=1S/C23H27N3O5S/c1-2-24-23-26-17-18(27)19(28)20(31-22(17)32-23)21(29)25-13-12-14-8-10-16(11-9-14)30-15-6-4-3-5-7-15/h3-11,17-20,22,27-28H,2,12-13H2,1H3,(H,24,26)(H,25,29)/t17-,18-,19+,20+,22-/m1/s1
InChIKeyOAVDFFZKCRVLQV-JXDTVZCFSA-N
XLogP1.67
TPSA112.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-N-[2-(4-phenoxyphenyl)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-5-carboxamide with MolForge

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Related Compounds

(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-N-(4-phenylbutyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-5-carboxamide
CID 136609351
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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-N-[2-(4-phenoxyphenyl)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-5-carboxamide?
The IUPAC name of (3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-N-[2-(4-phenoxyphenyl)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-5-carboxamide (CID 137156142) is (3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-N-[2-(4-phenoxyphenyl)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-5-carboxamide.
What is the SMILES notation for (3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-N-[2-(4-phenoxyphenyl)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-5-carboxamide?
The canonical SMILES for (3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-N-[2-(4-phenoxyphenyl)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-5-carboxamide is CC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(=O)NCCc3ccc(Oc4ccccc4)cc3)O[C@@H]2S1.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-N-[2-(4-phenoxyphenyl)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-5-carboxamide?
The InChIKey is OAVDFFZKCRVLQV-JXDTVZCFSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-2-24-23-26-17-18(27)19(28)20(31-22(17)32-23)21(29)25-13-12-14-8-10-16(11-9-14)30-15-6-4-3-5-7-15/h3-11,17-20,22,27-28H,2,12-13H2,1H3,(H,24,26)(H,25,29)/t17-,18-,19+,20+,22-/m1/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-N-[2-(4-phenoxyphenyl)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-5-carboxamide?
(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-N-[2-(4-phenoxyphenyl)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-5-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 1.67, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-N-[2-(4-phenoxyphenyl)ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 137156142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).