(3aS,4R,5R,7R,7aR)-2-(cyclohexylmethylimino)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C22H30FN3O3S — CID 11941178

IUPAC(3aS,4R,5R,7R,7aR)-2-(cyclohexylmethylimino)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1S/C(=N\CC1CCCCC1)N2Cc1ccc(F)cc1
InChIInChI=1S/C22H30FN3O3S/c23-15-8-6-14(7-9-15)12-26-18-19(28)17(27)10-16(21(24)29)20(18)30-22(26)25-11-13-4-2-1-3-5-13/h6-9,13,16-20,27-28H,1-5,10-12H2,(H2,24,29)/b25-22-/t16-,17+,18-,19-,20+/m0/s1
InChIKeyPPYOQRCXWICCFJ-FCCRUCBYSA-N
MW435.57 g/mol
LogP2.28
Rot. Bonds5

About (3aS,4R,5R,7R,7aR)-2-(cyclohexylmethylimino)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aS,4R,5R,7R,7aR)-2-(cyclohexylmethylimino)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 11941178) has the molecular formula C22H30FN3O3S and a molecular weight of 435.57 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-2-(cyclohexylmethylimino)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aS,4R,5R,7R,7aR)-2-(cyclohexylmethylimino)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID11941178
Molecular FormulaC22H30FN3O3S
Molecular Weight435.57 g/mol
Exact Mass435.20
IUPAC Name(3aS,4R,5R,7R,7aR)-2-(cyclohexylmethylimino)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1S/C(=N\CC1CCCCC1)N2Cc1ccc(F)cc1
InChIInChI=1S/C22H30FN3O3S/c23-15-8-6-14(7-9-15)12-26-18-19(28)17(27)10-16(21(24)29)20(18)30-22(26)25-11-13-4-2-1-3-5-13/h6-9,13,16-20,27-28H,1-5,10-12H2,(H2,24,29)/b25-22-/t16-,17+,18-,19-,20+/m0/s1
InChIKeyPPYOQRCXWICCFJ-FCCRUCBYSA-N
XLogP2.28
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-2-(cyclohexylmethylimino)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aS,4R,5R,7R,7aR)-2-(cyclohexylmethylimino)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 11941178) is (3aS,4R,5R,7R,7aR)-2-(cyclohexylmethylimino)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aS,4R,5R,7R,7aR)-2-(cyclohexylmethylimino)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aS,4R,5R,7R,7aR)-2-(cyclohexylmethylimino)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is NC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1S/C(=N\CC1CCCCC1)N2Cc1ccc(F)cc1.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-2-(cyclohexylmethylimino)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is PPYOQRCXWICCFJ-FCCRUCBYSA-N. The full InChI is InChI=1S/C22H30FN3O3S/c23-15-8-6-14(7-9-15)12-26-18-19(28)17(27)10-16(21(24)29)20(18)30-22(26)25-11-13-4-2-1-3-5-13/h6-9,13,16-20,27-28H,1-5,10-12H2,(H2,24,29)/b25-22-/t16-,17+,18-,19-,20+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-2-(cyclohexylmethylimino)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-2-(cyclohexylmethylimino)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7R,7aR)-2-(cyclohexylmethylimino)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 11941178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).