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

C20H27FN4O4S — CID 25390514

IUPAC(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(NCCN1CCOCC1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(F)cc3)S[C@@H]21
InChIInChI=1S/C20H27FN4O4S/c21-12-1-3-13(4-2-12)23-20-24-16-17(27)15(26)11-14(18(16)30-20)19(28)22-5-6-25-7-9-29-10-8-25/h1-4,14-18,26-27H,5-11H2,(H,22,28)(H,23,24)/t14-,15+,16-,17-,18+/m0/s1
InChIKeyFRINEZDUZZAXNP-FLXSYLCISA-N
MW438.53 g/mol
LogP0.27
Rot. Bonds5

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

(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 25390514) has the molecular formula C20H27FN4O4S and a molecular weight of 438.53 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID25390514
Molecular FormulaC20H27FN4O4S
Molecular Weight438.53 g/mol
Exact Mass438.17
IUPAC Name(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(NCCN1CCOCC1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(F)cc3)S[C@@H]21
InChIInChI=1S/C20H27FN4O4S/c21-12-1-3-13(4-2-12)23-20-24-16-17(27)15(26)11-14(18(16)30-20)19(28)22-5-6-25-7-9-29-10-8-25/h1-4,14-18,26-27H,5-11H2,(H,22,28)(H,23,24)/t14-,15+,16-,17-,18+/m0/s1
InChIKeyFRINEZDUZZAXNP-FLXSYLCISA-N
XLogP0.27
TPSA106.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylsulfanylanilino)-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163157931
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11940049
3-(4-fluoroanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 109016608
1-N-(4-ethylphenyl)-2-N-(2-morpholin-4-ylethyl)cyclopropane-1,2-dicarboxamide
CID 109133886
1-N-(2,6-difluorophenyl)-2-N-(2-morpholin-4-ylethyl)cyclopropane-1,2-dicarboxamide
CID 109133956
1-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-2-carboxamide
CID 110373868
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 28991420
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-N'-(2-morpholin-4-ylethyl)oxamide
CID 29401175
3-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134796102
1-N-(4-cyanophenyl)-2-N-(2-morpholin-4-ylethyl)cyclopropane-1,2-dicarboxamide
CID 109133953
N-(2-morpholin-4-ylethyl)-5-phenylpyrazolidine-3-carboxamide
CID 74653698
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CID 114390357

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 25390514) is (3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is O=C(NCCN1CCOCC1)[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 (3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is FRINEZDUZZAXNP-FLXSYLCISA-N. The full InChI is InChI=1S/C20H27FN4O4S/c21-12-1-3-13(4-2-12)23-20-24-16-17(27)15(26)11-14(18(16)30-20)19(28)22-5-6-25-7-9-29-10-8-25/h1-4,14-18,26-27H,5-11H2,(H,22,28)(H,23,24)/t14-,15+,16-,17-,18+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 0.27, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 25390514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).