(3aR,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

C21H30N4O4S2 — CID 163157931

IUPAC(3aR,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
SMILESCSc1ccc(NC2=N[C@@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NCCN4CCOCC4)[C@H]3S2)cc1
InChIInChI=1S/C21H30N4O4S2/c1-30-14-4-2-13(3-5-14)23-21-24-17-18(27)16(26)12-15(19(17)31-21)20(28)22-6-7-25-8-10-29-11-9-25/h2-5,15-19,26-27H,6-12H2,1H3,(H,22,28)(H,23,24)/t15-,16+,17+,18-,19+/m0/s1
InChIKeyPVZVBIPVJWDETK-BRIYLRKRSA-N
MW466.63 g/mol
LogP0.85
Rot. Bonds6

About (3aR,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

(3aR,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 (PubChem CID 163157931) has the molecular formula C21H30N4O4S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is (3aR,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.

Molecular Properties

Compound Name(3aR,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
PubChem CID163157931
Molecular FormulaC21H30N4O4S2
Molecular Weight466.63 g/mol
Exact Mass466.17
IUPAC Name(3aR,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
SMILESCSc1ccc(NC2=N[C@@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NCCN4CCOCC4)[C@H]3S2)cc1
InChIInChI=1S/C21H30N4O4S2/c1-30-14-4-2-13(3-5-14)23-21-24-17-18(27)16(26)12-15(19(17)31-21)20(28)22-6-7-25-8-10-29-11-9-25/h2-5,15-19,26-27H,6-12H2,1H3,(H,22,28)(H,23,24)/t15-,16+,17+,18-,19+/m0/s1
InChIKeyPVZVBIPVJWDETK-BRIYLRKRSA-N
XLogP0.85
TPSA106.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3aR,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 with MolForge

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Related Compounds

(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 25390514
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11940049
1-N-(4-ethylphenyl)-2-N-(2-morpholin-4-ylethyl)cyclopropane-1,2-dicarboxamide
CID 109133886
4-methyl-2-(2-morpholin-4-ylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114390357
1-(4-methylsulfanylphenyl)-N-(4-morpholin-4-ylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 55742273
1-N-(2,6-difluorophenyl)-2-N-(2-morpholin-4-ylethyl)cyclopropane-1,2-dicarboxamide
CID 109133956
1-N-(4-cyanophenyl)-2-N-(2-morpholin-4-ylethyl)cyclopropane-1,2-dicarboxamide
CID 109133953
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 28991420
4-[[5-(4-methylsulfanylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 143916147
2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55464363
1-(4-methylsulfanylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8564807
1-N-(3-chloro-4-methoxyphenyl)-2-N-(2-morpholin-4-ylethyl)cyclopropane-1,2-dicarboxamide
CID 109133907

Frequently Asked Questions

What is the IUPAC name of (3aR,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?
The IUPAC name of (3aR,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 163157931) is (3aR,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.
What is the SMILES notation for (3aR,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?
The canonical SMILES for (3aR,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 is CSc1ccc(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 (3aR,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?
The InChIKey is PVZVBIPVJWDETK-BRIYLRKRSA-N. The full InChI is InChI=1S/C21H30N4O4S2/c1-30-14-4-2-13(3-5-14)23-21-24-17-18(27)16(26)12-15(19(17)31-21)20(28)22-6-7-25-8-10-29-11-9-25/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 (3aR,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?
(3aR,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 has a molecular weight of 466.63 g/mol, XLogP of 0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,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 is sourced from PubChem (CID 163157931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).