1-[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide

C20H25FN4O4S — CID 25390585

IUPAC1-[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)[C@H]2C[C@@H](O)[C@H](O)[C@@H]3N=C(Nc4ccc(F)cc4)S[C@@H]32)CC1
InChIInChI=1S/C20H25FN4O4S/c21-11-1-3-12(4-2-11)23-20-24-15-16(27)14(26)9-13(17(15)30-20)19(29)25-7-5-10(6-8-25)18(22)28/h1-4,10,13-17,26-27H,5-9H2,(H2,22,28)(H,23,24)/t13-,14+,15-,16-,17+/m0/s1
InChIKeyOCXJJYQYTATVBS-BQJWPVKWSA-N
MW436.51 g/mol
LogP0.54
Rot. Bonds3

About 1-[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide

1-[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide (PubChem CID 25390585) has the molecular formula C20H25FN4O4S and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
PubChem CID25390585
Molecular FormulaC20H25FN4O4S
Molecular Weight436.51 g/mol
Exact Mass436.16
IUPAC Name1-[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)[C@H]2C[C@@H](O)[C@H](O)[C@@H]3N=C(Nc4ccc(F)cc4)S[C@@H]32)CC1
InChIInChI=1S/C20H25FN4O4S/c21-11-1-3-12(4-2-11)23-20-24-15-16(27)14(26)9-13(17(15)30-20)19(29)25-7-5-10(6-8-25)18(22)28/h1-4,10,13-17,26-27H,5-9H2,(H2,22,28)(H,23,24)/t13-,14+,15-,16-,17+/m0/s1
InChIKeyOCXJJYQYTATVBS-BQJWPVKWSA-N
XLogP0.54
TPSA128.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide (CID 25390585) is 1-[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)[C@H]2C[C@@H](O)[C@H](O)[C@@H]3N=C(Nc4ccc(F)cc4)S[C@@H]32)CC1.
What is the InChIKey of 1-[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide?
The InChIKey is OCXJJYQYTATVBS-BQJWPVKWSA-N. The full InChI is InChI=1S/C20H25FN4O4S/c21-11-1-3-12(4-2-11)23-20-24-15-16(27)14(26)9-13(17(15)30-20)19(29)25-7-5-10(6-8-25)18(22)28/h1-4,10,13-17,26-27H,5-9H2,(H2,22,28)(H,23,24)/t13-,14+,15-,16-,17+/m0/s1.
What are the key properties of 1-[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide?
1-[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 0.54, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 25390585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).