[4,5-dihydroxy-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone

C20H27N3O3S — CID 74736932

IUPAC[4,5-dihydroxy-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone
SMILESCc1ccc(NC2=NC3C(O)C(O)CC(C(=O)N4CCCCC4)C3S2)cc1
InChIInChI=1S/C20H27N3O3S/c1-12-5-7-13(8-6-12)21-20-22-16-17(25)15(24)11-14(18(16)27-20)19(26)23-9-3-2-4-10-23/h5-8,14-18,24-25H,2-4,9-11H2,1H3,(H,21,22)
InChIKeyDDVTYBUYZGMZPS-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.00
Rot. Bonds2

About [4,5-dihydroxy-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone

[4,5-dihydroxy-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone (PubChem CID 74736932) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is [4,5-dihydroxy-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4,5-dihydroxy-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone
PubChem CID74736932
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name[4,5-dihydroxy-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone
SMILESCc1ccc(NC2=NC3C(O)C(O)CC(C(=O)N4CCCCC4)C3S2)cc1
InChIInChI=1S/C20H27N3O3S/c1-12-5-7-13(8-6-12)21-20-22-16-17(25)15(24)11-14(18(16)27-20)19(26)23-9-3-2-4-10-23/h5-8,14-18,24-25H,2-4,9-11H2,1H3,(H,21,22)
InChIKeyDDVTYBUYZGMZPS-UHFFFAOYSA-N
XLogP2.00
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [4,5-dihydroxy-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

[2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone
CID 73149647
1-[(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
CID 162984253
(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
(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
(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
(3aR,4R,5R,7R,7aR)-N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 162813755
(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
(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-[(4-methylphenyl)methyl]-2-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109132193
[4-(4-methylphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 42656377
[6-(4-methylanilino)pyridazin-3-yl]-piperidin-1-ylmethanone
CID 109112707
2-(azepane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide
CID 109140745

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4,5-dihydroxy-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone (CID 74736932) is [4,5-dihydroxy-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4,5-dihydroxy-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4,5-dihydroxy-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone is Cc1ccc(NC2=NC3C(O)C(O)CC(C(=O)N4CCCCC4)C3S2)cc1.
What is the InChIKey of [4,5-dihydroxy-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone?
The InChIKey is DDVTYBUYZGMZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-12-5-7-13(8-6-12)21-20-22-16-17(25)15(24)11-14(18(16)27-20)19(26)23-9-3-2-4-10-23/h5-8,14-18,24-25H,2-4,9-11H2,1H3,(H,21,22).
What are the key properties of [4,5-dihydroxy-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone?
[4,5-dihydroxy-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone has a molecular weight of 389.52 g/mol, XLogP of 2.00, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 74736932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).