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

C16H25N7O2S — CID 11588973

IUPAC[4-(3-amino-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone
SMILESNc1nsc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIInChI=1S/C16H25N7O2S/c17-15-19-16(26-20-15)23-7-5-22(6-8-23)13(24)11-9-12(18-10-11)14(25)21-3-1-2-4-21/h11-12,18H,1-10H2,(H2,17,20)/t11-,12-/m0/s1
InChIKeyZQHSLNQLBDVHFQ-RYUDHWBXSA-N
MW379.49 g/mol
LogP-0.63
Rot. Bonds3

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

[4-(3-amino-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone (PubChem CID 11588973) has the molecular formula C16H25N7O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is [4-(3-amino-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-amino-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone
PubChem CID11588973
Molecular FormulaC16H25N7O2S
Molecular Weight379.49 g/mol
Exact Mass379.18
IUPAC Name[4-(3-amino-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone
SMILESNc1nsc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIInChI=1S/C16H25N7O2S/c17-15-19-16(26-20-15)23-7-5-22(6-8-23)13(24)11-9-12(18-10-11)14(25)21-3-1-2-4-21/h11-12,18H,1-10H2,(H2,17,20)/t11-,12-/m0/s1
InChIKeyZQHSLNQLBDVHFQ-RYUDHWBXSA-N
XLogP-0.63
TPSA107.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(azocan-1-yl)-1,2,4-thiadiazol-3-amine
CID 66280784
ethyl 4-(3-amino-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate
CID 103757761
[1-(3-methyl-1,2,4-thiadiazol-5-yl)azetidin-3-yl]-pyrrolidin-1-ylmethanone
CID 165434757
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119894225
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 120637568
(3-aminocyclohexyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 119894220
[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-piperidin-3-ylmethanone
CID 119894196
cycloheptyl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 71926251
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone
CID 119899809
cyclopentyl-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133332977
[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133498907
cyclopropyl-[4-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 133499006

Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-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-amino-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone (CID 11588973) is [4-(3-amino-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-amino-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-amino-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone is Nc1nsc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1.
What is the InChIKey of [4-(3-amino-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone?
The InChIKey is ZQHSLNQLBDVHFQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H25N7O2S/c17-15-19-16(26-20-15)23-7-5-22(6-8-23)13(24)11-9-12(18-10-11)14(25)21-3-1-2-4-21/h11-12,18H,1-10H2,(H2,17,20)/t11-,12-/m0/s1.
What are the key properties of [4-(3-amino-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone?
[4-(3-amino-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone has a molecular weight of 379.49 g/mol, XLogP of -0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 11588973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).