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

C21H24N4O3S — CID 162884046

IUPAC(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-N-(pyridin-3-ylmethyl)-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)NCc4cccnc4)[C@H]3S2)cc1
InChIInChI=1S/C21H24N4O3S/c1-12-4-6-14(7-5-12)24-21-25-17-18(27)16(26)9-15(19(17)29-21)20(28)23-11-13-3-2-8-22-10-13/h2-8,10,15-19,26-27H,9,11H2,1H3,(H,23,28)(H,24,25)/t15-,16+,17+,18-,19+/m0/s1
InChIKeyXAJBFQWUKRJOHG-BRIYLRKRSA-N
MW412.52 g/mol
LogP1.70
Rot. Bonds4

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

(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 162884046) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID162884046
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-N-(pyridin-3-ylmethyl)-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)NCc4cccnc4)[C@H]3S2)cc1
InChIInChI=1S/C21H24N4O3S/c1-12-4-6-14(7-5-12)24-21-25-17-18(27)16(26)9-15(19(17)29-21)20(28)23-11-13-3-2-8-22-10-13/h2-8,10,15-19,26-27H,9,11H2,1H3,(H,23,28)(H,24,25)/t15-,16+,17+,18-,19+/m0/s1
InChIKeyXAJBFQWUKRJOHG-BRIYLRKRSA-N
XLogP1.70
TPSA106.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

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CID 802639
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N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 162884046) is (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-N-(pyridin-3-ylmethyl)-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)NCc4cccnc4)[C@H]3S2)cc1.
What is the InChIKey of (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is XAJBFQWUKRJOHG-BRIYLRKRSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-12-4-6-14(7-5-12)24-21-25-17-18(27)16(26)9-15(19(17)29-21)20(28)23-11-13-3-2-8-22-10-13/h2-8,10,15-19,26-27H,9,11H2,1H3,(H,23,28)(H,24,25)/t15-,16+,17+,18-,19+/m0/s1.
What are the key properties of (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 1.70, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 162884046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).