(3S,4S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

C11H20N6OS — CID 146042040

IUPAC(3S,4S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
SMILESCN1CCN([C@H]2CN(c3nnc(N)s3)C[C@@H]2O)CC1
InChIInChI=1S/C11H20N6OS/c1-15-2-4-16(5-3-15)8-6-17(7-9(8)18)11-14-13-10(12)19-11/h8-9,18H,2-7H2,1H3,(H2,12,13)/t8-,9-/m0/s1
InChIKeyYLXMNSXJKAWZFD-IUCAKERBSA-N
MW284.39 g/mol
LogP-1.08
Rot. Bonds2

About (3S,4S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

(3S,4S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol (PubChem CID 146042040) has the molecular formula C11H20N6OS and a molecular weight of 284.39 g/mol. Its IUPAC name is (3S,4S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
PubChem CID146042040
Molecular FormulaC11H20N6OS
Molecular Weight284.39 g/mol
Exact Mass284.14
IUPAC Name(3S,4S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
SMILESCN1CCN([C@H]2CN(c3nnc(N)s3)C[C@@H]2O)CC1
InChIInChI=1S/C11H20N6OS/c1-15-2-4-16(5-3-15)8-6-17(7-9(8)18)11-14-13-10(12)19-11/h8-9,18H,2-7H2,1H3,(H2,12,13)/t8-,9-/m0/s1
InChIKeyYLXMNSXJKAWZFD-IUCAKERBSA-N
XLogP-1.08
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-4-ol
CID 68709720
5-bromo-1,3,4-thiadiazol-2-amine;5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-amine;1,3,4-thiadiazol-2-amine
CID 159600129
(3S,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
CID 50961476
(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-ol
CID 56888821
1-(5-bromo-1,3,4-thiadiazol-2-yl)pyrrolidine-3,4-diol
CID 106670876
1-(5-amino-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylic acid
CID 6917210
(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(4-pyridin-2-ylpyrimidin-2-yl)pyrrolidin-3-ol
CID 74240047
1-(5-amino-1,3,4-thiadiazol-2-yl)piperidine-3-carboxylic acid
CID 122172593
trans-(1R,2R)-2-(4-methylpiperazin-1-yl)cyclohexan-1-ol
CID 13447994
cis-(1S,2R)-2-(4-methylpiperazin-1-yl)cyclohexan-1-ol
CID 129365578
(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 133118551
5-[(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-amine
CID 121256433

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol (CID 146042040) is (3S,4S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol is CN1CCN([C@H]2CN(c3nnc(N)s3)C[C@@H]2O)CC1.
What is the InChIKey of (3S,4S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
The InChIKey is YLXMNSXJKAWZFD-IUCAKERBSA-N. The full InChI is InChI=1S/C11H20N6OS/c1-15-2-4-16(5-3-15)8-6-17(7-9(8)18)11-14-13-10(12)19-11/h8-9,18H,2-7H2,1H3,(H2,12,13)/t8-,9-/m0/s1.
What are the key properties of (3S,4S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
(3S,4S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol has a molecular weight of 284.39 g/mol, XLogP of -1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol is sourced from PubChem (CID 146042040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).