[4-[3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone

C18H28N6O4S2 — CID 11561578

IUPAC[4-[3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone
SMILESCS(=O)(=O)Cc1nsc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIInChI=1S/C18H28N6O4S2/c1-30(27,28)12-15-20-18(29-21-15)24-8-6-23(7-9-24)16(25)13-10-14(19-11-13)17(26)22-4-2-3-5-22/h13-14,19H,2-12H2,1H3/t13-,14-/m0/s1
InChIKeyDRYWJNBTZFVNHB-KBPBESRZSA-N
MW456.59 g/mol
LogP-0.67
Rot. Bonds5

About [4-[3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone

[4-[3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone (PubChem CID 11561578) has the molecular formula C18H28N6O4S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is [4-[3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone
PubChem CID11561578
Molecular FormulaC18H28N6O4S2
Molecular Weight456.59 g/mol
Exact Mass456.16
IUPAC Name[4-[3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone
SMILESCS(=O)(=O)Cc1nsc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIInChI=1S/C18H28N6O4S2/c1-30(27,28)12-15-20-18(29-21-15)24-8-6-23(7-9-24)16(25)13-10-14(19-11-13)17(26)22-4-2-3-5-22/h13-14,19H,2-12H2,1H3/t13-,14-/m0/s1
InChIKeyDRYWJNBTZFVNHB-KBPBESRZSA-N
XLogP-0.67
TPSA115.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone?
The IUPAC name of [4-[3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone (CID 11561578) is [4-[3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for [4-[3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for [4-[3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone is CS(=O)(=O)Cc1nsc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1.
What is the InChIKey of [4-[3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone?
The InChIKey is DRYWJNBTZFVNHB-KBPBESRZSA-N. The full InChI is InChI=1S/C18H28N6O4S2/c1-30(27,28)12-15-20-18(29-21-15)24-8-6-23(7-9-24)16(25)13-10-14(19-11-13)17(26)22-4-2-3-5-22/h13-14,19H,2-12H2,1H3/t13-,14-/m0/s1.
What are the key properties of [4-[3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone?
[4-[3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone has a molecular weight of 456.59 g/mol, XLogP of -0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 11561578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).