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

C22H25N3O5S — CID 11940083

IUPAC(3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCOc1cc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)Nc4ccccc4)[C@H]3S2)cc(OC)c1
InChIInChI=1S/C22H25N3O5S/c1-29-14-8-13(9-15(10-14)30-2)24-22-25-18-19(27)17(26)11-16(20(18)31-22)21(28)23-12-6-4-3-5-7-12/h3-10,16-20,26-27H,11H2,1-2H3,(H,23,28)(H,24,25)/t16-,17+,18-,19-,20+/m0/s1
InChIKeyMJLNRAVRFYYLLZ-LJDSDSDDSA-N
MW443.53 g/mol
LogP2.34
Rot. Bonds5

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

(3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 11940083) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID11940083
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name(3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCOc1cc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)Nc4ccccc4)[C@H]3S2)cc(OC)c1
InChIInChI=1S/C22H25N3O5S/c1-29-14-8-13(9-15(10-14)30-2)24-22-25-18-19(27)17(26)11-16(20(18)31-22)21(28)23-12-6-4-3-5-7-12/h3-10,16-20,26-27H,11H2,1-2H3,(H,23,28)(H,24,25)/t16-,17+,18-,19-,20+/m0/s1
InChIKeyMJLNRAVRFYYLLZ-LJDSDSDDSA-N
XLogP2.34
TPSA112.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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)-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
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-methoxyethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780695
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 28991447
(3aS,4R,5R,7R,7aR)-N-(2-acetamidoethyl)-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780748

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 11940083) is (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is COc1cc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)Nc4ccccc4)[C@H]3S2)cc(OC)c1.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is MJLNRAVRFYYLLZ-LJDSDSDDSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-29-14-8-13(9-15(10-14)30-2)24-22-25-18-19(27)17(26)11-16(20(18)31-22)21(28)23-12-6-4-3-5-7-12/h3-10,16-20,26-27H,11H2,1-2H3,(H,23,28)(H,24,25)/t16-,17+,18-,19-,20+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 2.34, 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-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 11940083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).