(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

C19H27N3O4S — CID 136609351

IUPAC(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
SMILESCC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(=O)NCCCCc3ccccc3)O[C@@H]2S1
InChIInChI=1S/C19H27N3O4S/c1-2-20-19-22-13-14(23)15(24)16(26-18(13)27-19)17(25)21-11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9,13-16,18,23-24H,2,6-7,10-11H2,1H3,(H,20,22)(H,21,25)/t13-,14-,15+,16+,18-/m1/s1
InChIKeyTXLRYILJRVCXAW-KCYAQADSSA-N
MW393.51 g/mol
LogP0.65
Rot. Bonds7

About (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

(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 (PubChem CID 136609351) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136609351
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Name(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
SMILESCC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(=O)NCCCCc3ccccc3)O[C@@H]2S1
InChIInChI=1S/C19H27N3O4S/c1-2-20-19-22-13-14(23)15(24)16(26-18(13)27-19)17(25)21-11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9,13-16,18,23-24H,2,6-7,10-11H2,1H3,(H,20,22)(H,21,25)/t13-,14-,15+,16+,18-/m1/s1
InChIKeyTXLRYILJRVCXAW-KCYAQADSSA-N
XLogP0.65
TPSA103.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
2-ethylimino-5-(1-hydroxy-3-phenylpropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137155405
5-ethyl-4-methyl-N-(4-phenylbutyl)pyrazolidine-3-carboxamide
CID 134127945
cis-(1R,2S)-2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7034638
8-phenyloctylcarbamic acid
CID 90271205
2-amino-2-methyl-N-(5-phenylpentyl)propanamide
CID 119317062
N-(4-phenylbutyl)hexanamide
CID 4985988
cis-(1R,2S)-2-methyl-N-(3-phenylpropyl)cyclopropane-1-carboxamide
CID 94014482
1-cyclopropyl-3-(4-phenylbutyl)urea
CID 108887631
1-[(E)-2-cyclopropylethenyl]-3-(4-phenylbutyl)urea
CID 108916022
N-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide
CID 73393405
5-oxo-N-pentyl-1-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 113185311

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(=O)NCCCCc3ccccc3)O[C@@H]2S1.
What is the InChIKey of (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?
The InChIKey is TXLRYILJRVCXAW-KCYAQADSSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-2-20-19-22-13-14(23)15(24)16(26-18(13)27-19)17(25)21-11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9,13-16,18,23-24H,2,6-7,10-11H2,1H3,(H,20,22)(H,21,25)/t13-,14-,15+,16+,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 393.51 g/mol, XLogP of 0.65, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136609351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).