(3aR,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C23H27N3O3S — CID 163156719

IUPAC(3aR,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCc1ccc(NC2=N[C@@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)N(C)Cc4ccccc4)[C@H]3S2)cc1
InChIInChI=1S/C23H27N3O3S/c1-14-8-10-16(11-9-14)24-23-25-19-20(28)18(27)12-17(21(19)30-23)22(29)26(2)13-15-6-4-3-5-7-15/h3-11,17-21,27-28H,12-13H2,1-2H3,(H,24,25)/t17-,18+,19+,20-,21+/m0/s1
InChIKeyPJUYAJUSVKTDCC-XIYVOTBMSA-N
MW425.55 g/mol
LogP2.65
Rot. Bonds4

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

(3aR,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 163156719) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is (3aR,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aR,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID163156719
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name(3aR,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCc1ccc(NC2=N[C@@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)N(C)Cc4ccccc4)[C@H]3S2)cc1
InChIInChI=1S/C23H27N3O3S/c1-14-8-10-16(11-9-14)24-23-25-19-20(28)18(27)12-17(21(19)30-23)22(29)26(2)13-15-6-4-3-5-7-15/h3-11,17-21,27-28H,12-13H2,1-2H3,(H,24,25)/t17-,18+,19+,20-,21+/m0/s1
InChIKeyPJUYAJUSVKTDCC-XIYVOTBMSA-N
XLogP2.65
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-methylanilino)-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)-N-benzyl-4,5-dihydroxy-2-(4-methoxyanilino)-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780780
2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74736835
(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-2-(4-propan-2-ylanilino)-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 162810872
(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163163834
2-anilino-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 73147391
(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163146114
(3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 28991433
(3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-phenyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163010803
N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74451461
1-N-benzyl-1-N-methyl-2-N-phenylcyclopropane-1,2-dicarboxamide
CID 109135783
N-benzyl-N-methyl-5-(4-methylanilino)pyrazine-2-carboxamide
CID 109281071
(3S,4S)-N-benzyl-N,4-dimethylpyrrolidine-3-carboxamide
CID 98541238

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aR,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 163156719) is (3aR,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aR,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aR,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is Cc1ccc(NC2=N[C@@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)N(C)Cc4ccccc4)[C@H]3S2)cc1.
What is the InChIKey of (3aR,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is PJUYAJUSVKTDCC-XIYVOTBMSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-14-8-10-16(11-9-14)24-23-25-19-20(28)18(27)12-17(21(19)30-23)22(29)26(2)13-15-6-4-3-5-7-15/h3-11,17-21,27-28H,12-13H2,1-2H3,(H,24,25)/t17-,18+,19+,20-,21+/m0/s1.
What are the key properties of (3aR,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aR,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 163156719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).