(5-chloro-1,3,4-thiadiazol-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone

C10H11ClN4OS — CID 80624872

IUPAC(5-chloro-1,3,4-thiadiazol-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)c2nnc(Cl)s2)CC1
InChIInChI=1S/C10H11ClN4OS/c1-2-3-14-4-6-15(7-5-14)9(16)8-12-13-10(11)17-8/h1H,3-7H2
InChIKeyPOQHKHUMELIUGR-UHFFFAOYSA-N
MW270.74 g/mol
LogP0.58
Rot. Bonds2

About (5-chloro-1,3,4-thiadiazol-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone

(5-chloro-1,3,4-thiadiazol-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone (PubChem CID 80624872) has the molecular formula C10H11ClN4OS and a molecular weight of 270.74 g/mol. Its IUPAC name is (5-chloro-1,3,4-thiadiazol-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-1,3,4-thiadiazol-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
PubChem CID80624872
Molecular FormulaC10H11ClN4OS
Molecular Weight270.74 g/mol
Exact Mass270.03
IUPAC Name(5-chloro-1,3,4-thiadiazol-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)c2nnc(Cl)s2)CC1
InChIInChI=1S/C10H11ClN4OS/c1-2-3-14-4-6-15(7-5-14)9(16)8-12-13-10(11)17-8/h1H,3-7H2
InChIKeyPOQHKHUMELIUGR-UHFFFAOYSA-N
XLogP0.58
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-1,3,4-thiadiazol-2-yl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 80618666
1-(5-chloro-1,3,4-thiadiazole-2-carbonyl)piperidine-4-carboxamide
CID 80625054
(5-chloro-1,3,4-thiadiazol-2-yl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 80625869
(5-chloro-1,3,4-thiadiazol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 80625077
2-[1-(5-chloro-1,3,4-thiadiazole-2-carbonyl)piperidin-4-yl]acetamide
CID 80625458
(6-chloropyrazin-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 106551233
(3,6-dichloro-2-pyridinyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 61052302
(5-chloro-1,3,4-thiadiazol-2-yl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 80619318
(5-methyl-1H-pyrazol-4-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 63997457
(5-chloro-1,3,4-thiadiazol-2-yl)-(4-phenylpiperidin-1-yl)methanone
CID 80625752
(2-amino-1,3-thiazol-4-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 62788252
(4-aminophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 54905926

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1,3,4-thiadiazol-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
The IUPAC name of (5-chloro-1,3,4-thiadiazol-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone (CID 80624872) is (5-chloro-1,3,4-thiadiazol-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-chloro-1,3,4-thiadiazol-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
The canonical SMILES for (5-chloro-1,3,4-thiadiazol-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone is C#CCN1CCN(C(=O)c2nnc(Cl)s2)CC1.
What is the InChIKey of (5-chloro-1,3,4-thiadiazol-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
The InChIKey is POQHKHUMELIUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4OS/c1-2-3-14-4-6-15(7-5-14)9(16)8-12-13-10(11)17-8/h1H,3-7H2.
What are the key properties of (5-chloro-1,3,4-thiadiazol-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
(5-chloro-1,3,4-thiadiazol-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone has a molecular weight of 270.74 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1,3,4-thiadiazol-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone is sourced from PubChem (CID 80624872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).