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

C21H30N4O5S — CID 28991438

IUPAC(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCOc1ccc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NCCN4CCOCC4)[C@H]3S2)cc1
InChIInChI=1S/C21H30N4O5S/c1-29-14-4-2-13(3-5-14)23-21-24-17-18(27)16(26)12-15(19(17)31-21)20(28)22-6-7-25-8-10-30-11-9-25/h2-5,15-19,26-27H,6-12H2,1H3,(H,22,28)(H,23,24)/t15-,16+,17-,18-,19+/m0/s1
InChIKeyZOEOPMHQQVCAOJ-XCDZQEORSA-N
MW450.56 g/mol
LogP0.14
Rot. Bonds6

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

(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 28991438) has the molecular formula C21H30N4O5S and a molecular weight of 450.56 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-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)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID28991438
Molecular FormulaC21H30N4O5S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC Name(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCOc1ccc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NCCN4CCOCC4)[C@H]3S2)cc1
InChIInChI=1S/C21H30N4O5S/c1-29-14-4-2-13(3-5-14)23-21-24-17-18(27)16(26)12-15(19(17)31-21)20(28)22-6-7-25-8-10-30-11-9-25/h2-5,15-19,26-27H,6-12H2,1H3,(H,22,28)(H,23,24)/t15-,16+,17-,18-,19+/m0/s1
InChIKeyZOEOPMHQQVCAOJ-XCDZQEORSA-N
XLogP0.14
TPSA115.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-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

(3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941173
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11940074
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941239
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941244
(3aS,4R,5R,7R,7aR)-3-(cyclohexylmethyl)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941289
(3aS,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-N-cyclopentyl-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 26744713
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 28991443
(3aS,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 28991444
(3aS,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(2-piperidin-1-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 28991454
(3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-methoxyethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780691
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-[(2-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780727
(3aS,4R,5R,7R,7aR)-N-benzyl-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780788

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-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)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 28991438) is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-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)-4,5-dihydroxy-2-(4-methoxyanilino)-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)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is COc1ccc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NCCN4CCOCC4)[C@H]3S2)cc1.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is ZOEOPMHQQVCAOJ-XCDZQEORSA-N. The full InChI is InChI=1S/C21H30N4O5S/c1-29-14-4-2-13(3-5-14)23-21-24-17-18(27)16(26)12-15(19(17)31-21)20(28)22-6-7-25-8-10-30-11-9-25/h2-5,15-19,26-27H,6-12H2,1H3,(H,22,28)(H,23,24)/t15-,16+,17-,18-,19+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 0.14, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 28991438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).