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

C21H24N4O4S — CID 40780804

IUPAC(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)-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)NCc4cccnc4)[C@H]3S2)cc1
InChIInChI=1S/C21H24N4O4S/c1-29-14-6-4-13(5-7-14)24-21-25-17-18(27)16(26)9-15(19(17)30-21)20(28)23-11-12-3-2-8-22-10-12/h2-8,10,15-19,26-27H,9,11H2,1H3,(H,23,28)(H,24,25)/t15-,16+,17-,18-,19+/m0/s1
InChIKeyRGQHRBUSJMHHCP-XCDZQEORSA-N
MW428.51 g/mol
LogP1.40
Rot. Bonds5

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

(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 40780804) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID40780804
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)-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)NCc4cccnc4)[C@H]3S2)cc1
InChIInChI=1S/C21H24N4O4S/c1-29-14-6-4-13(5-7-14)24-21-25-17-18(27)16(26)9-15(19(17)30-21)20(28)23-11-12-3-2-8-22-10-12/h2-8,10,15-19,26-27H,9,11H2,1H3,(H,23,28)(H,24,25)/t15-,16+,17-,18-,19+/m0/s1
InChIKeyRGQHRBUSJMHHCP-XCDZQEORSA-N
XLogP1.40
TPSA116.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)-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)-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)-4,5-dihydroxy-2-(4-methylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780806
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 44716571
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780818
(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780851
N-benzyl-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 49828511
4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74736894
(3aR,4R,5R,7S,7aR)-N-benzyl-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 162812745
(3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163163291
(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
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(pyridin-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40721801
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780734

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 40780804) is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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)NCc4cccnc4)[C@H]3S2)cc1.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is RGQHRBUSJMHHCP-XCDZQEORSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-29-14-6-4-13(5-7-14)24-21-25-17-18(27)16(26)9-15(19(17)30-21)20(28)23-11-12-3-2-8-22-10-12/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 (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 1.40, 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)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 40780804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).