(3aR,4R,5R,7R,7aR)-N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C17H20FN3O3S — CID 162813755

IUPAC(3aR,4R,5R,7R,7aR)-N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(NC1CC1)[C@H]1C[C@@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(F)cc3)S[C@@H]21
InChIInChI=1S/C17H20FN3O3S/c18-8-1-3-10(4-2-8)20-17-21-13-14(23)12(22)7-11(15(13)25-17)16(24)19-9-5-6-9/h1-4,9,11-15,22-23H,5-7H2,(H,19,24)(H,20,21)/t11-,12+,13+,14-,15+/m0/s1
InChIKeyNXNBBSVSSJTYBW-VYDRJRHOSA-N
MW365.43 g/mol
LogP1.10
Rot. Bonds3

About (3aR,4R,5R,7R,7aR)-N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aR,4R,5R,7R,7aR)-N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 162813755) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is (3aR,4R,5R,7R,7aR)-N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aR,4R,5R,7R,7aR)-N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID162813755
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC Name(3aR,4R,5R,7R,7aR)-N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(NC1CC1)[C@H]1C[C@@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(F)cc3)S[C@@H]21
InChIInChI=1S/C17H20FN3O3S/c18-8-1-3-10(4-2-8)20-17-21-13-14(23)12(22)7-11(15(13)25-17)16(24)19-9-5-6-9/h1-4,9,11-15,22-23H,5-7H2,(H,19,24)(H,20,21)/t11-,12+,13+,14-,15+/m0/s1
InChIKeyNXNBBSVSSJTYBW-VYDRJRHOSA-N
XLogP1.10
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,5R,7R,7aR)-N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,7R,7aR)-N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aR,4R,5R,7R,7aR)-N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 162813755) is (3aR,4R,5R,7R,7aR)-N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aR,4R,5R,7R,7aR)-N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aR,4R,5R,7R,7aR)-N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is O=C(NC1CC1)[C@H]1C[C@@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(F)cc3)S[C@@H]21.
What is the InChIKey of (3aR,4R,5R,7R,7aR)-N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is NXNBBSVSSJTYBW-VYDRJRHOSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c18-8-1-3-10(4-2-8)20-17-21-13-14(23)12(22)7-11(15(13)25-17)16(24)19-9-5-6-9/h1-4,9,11-15,22-23H,5-7H2,(H,19,24)(H,20,21)/t11-,12+,13+,14-,15+/m0/s1.
What are the key properties of (3aR,4R,5R,7R,7aR)-N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aR,4R,5R,7R,7aR)-N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 1.10, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,7R,7aR)-N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 162813755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).